!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 Supported species : Cd Hg S Se Te Zn random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTT (Configuration in file "config-Cd-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1892.2876136580526 2^p V(r_1,...,r_N) = 1892.2876136580833 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 | 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 1 -4.27703194e+01 2.22546187e+01 5.80489573e+00 | -4.27703194e+01 2.22546187e+01 5.80489573e+00 2 1.46161705e+01 5.40767676e+00 -1.15002855e+01 | 1.46161705e+01 5.40767676e+00 -1.15002855e+01 3 1.29908322e+01 2.78829335e+00 1.46861090e+01 | 1.29908322e+01 2.78829335e+00 1.46861090e+01 4 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 | 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 5 -4.27703194e+01 2.22546187e+01 5.80489573e+00 | -4.27703194e+01 2.22546187e+01 5.80489573e+00 6 1.46161705e+01 5.40767676e+00 -1.15002855e+01 | 1.46161705e+01 5.40767676e+00 -1.15002855e+01 7 1.29908322e+01 2.78829335e+00 1.46861090e+01 | 1.29908322e+01 2.78829335e+00 1.46861090e+01 8 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 | 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 9 -4.27703194e+01 2.22546187e+01 5.80489573e+00 | -4.27703194e+01 2.22546187e+01 5.80489573e+00 10 1.46161705e+01 5.40767676e+00 -1.15002855e+01 | 1.46161705e+01 5.40767676e+00 -1.15002855e+01 11 1.29908322e+01 2.78829335e+00 1.46861090e+01 | 1.29908322e+01 2.78829335e+00 1.46861090e+01 12 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 | 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 13 -4.27703194e+01 2.22546187e+01 5.80489573e+00 | -4.27703194e+01 2.22546187e+01 5.80489573e+00 14 1.46161705e+01 5.40767676e+00 -1.15002855e+01 | 1.46161705e+01 5.40767676e+00 -1.15002855e+01 15 1.29908322e+01 2.78829335e+00 1.46861090e+01 | 1.29908322e+01 2.78829335e+00 1.46861090e+01 16 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 | 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 17 -4.27703194e+01 2.22546187e+01 5.80489573e+00 | -4.27703194e+01 2.22546187e+01 5.80489573e+00 18 1.46161705e+01 5.40767676e+00 -1.15002855e+01 | 1.46161705e+01 5.40767676e+00 -1.15002855e+01 19 1.29908322e+01 2.78829335e+00 1.46861090e+01 | 1.29908322e+01 2.78829335e+00 1.46861090e+01 20 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 | 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 21 -4.27703194e+01 2.22546187e+01 5.80489573e+00 | -4.27703194e+01 2.22546187e+01 5.80489573e+00 22 1.46161705e+01 5.40767676e+00 -1.15002855e+01 | 1.46161705e+01 5.40767676e+00 -1.15002855e+01 23 1.29908322e+01 2.78829335e+00 1.46861090e+01 | 1.29908322e+01 2.78829335e+00 1.46861090e+01 24 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 | 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 25 -4.27703194e+01 2.22546187e+01 5.80489573e+00 | -4.27703194e+01 2.22546187e+01 5.80489573e+00 26 1.46161705e+01 5.40767676e+00 -1.15002855e+01 | 1.46161705e+01 5.40767676e+00 -1.15002855e+01 27 1.29908322e+01 2.78829335e+00 1.46861090e+01 | 1.29908322e+01 2.78829335e+00 1.46861090e+01 28 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 | 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 29 -4.27703194e+01 2.22546187e+01 5.80489573e+00 | -4.27703194e+01 2.22546187e+01 5.80489573e+00 30 1.46161705e+01 5.40767676e+00 -1.15002855e+01 | 1.46161705e+01 5.40767676e+00 -1.15002855e+01 31 1.29908322e+01 2.78829335e+00 1.46861090e+01 | 1.29908322e+01 2.78829335e+00 1.46861090e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTF (Configuration in file "config-Cd-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 537.027539451233 2^p V(r_1,...,r_N) = 537.0275394512336 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.27849700e+01 6.96697645e+00 -6.43291216e+01 | -1.27849700e+01 6.96697645e+00 -6.43291216e+01 1 -7.89160408e+00 -2.71662137e+00 -7.05072056e+01 | -7.89160408e+00 -2.71662137e+00 -7.05072056e+01 2 -6.31161079e+00 -2.16063780e+00 6.56871950e+01 | -6.31161079e+00 -2.16063780e+00 6.56871950e+01 3 2.69881849e+01 -2.08971728e+00 6.91491322e+01 | 2.69881849e+01 -2.08971728e+00 6.91491322e+01 4 -1.27849700e+01 6.96697645e+00 -6.43291216e+01 | -1.27849700e+01 6.96697645e+00 -6.43291216e+01 5 -7.89160408e+00 -2.71662137e+00 -7.05072056e+01 | -7.89160408e+00 -2.71662137e+00 -7.05072056e+01 6 -6.31161079e+00 -2.16063780e+00 6.56871950e+01 | -6.31161079e+00 -2.16063780e+00 6.56871950e+01 7 2.69881849e+01 -2.08971728e+00 6.91491322e+01 | 2.69881849e+01 -2.08971728e+00 6.91491322e+01 8 -1.27849700e+01 6.96697645e+00 -6.43291216e+01 | -1.27849700e+01 6.96697645e+00 -6.43291216e+01 9 -7.89160408e+00 -2.71662137e+00 -7.05072056e+01 | -7.89160408e+00 -2.71662137e+00 -7.05072056e+01 10 -6.31161079e+00 -2.16063780e+00 6.56871950e+01 | -6.31161079e+00 -2.16063780e+00 6.56871950e+01 11 2.69881849e+01 -2.08971728e+00 6.91491322e+01 | 2.69881849e+01 -2.08971728e+00 6.91491322e+01 12 -1.27849700e+01 6.96697645e+00 -6.43291216e+01 | -1.27849700e+01 6.96697645e+00 -6.43291216e+01 13 -7.89160408e+00 -2.71662137e+00 -7.05072056e+01 | -7.89160408e+00 -2.71662137e+00 -7.05072056e+01 14 -6.31161079e+00 -2.16063780e+00 6.56871950e+01 | -6.31161079e+00 -2.16063780e+00 6.56871950e+01 15 2.69881849e+01 -2.08971728e+00 6.91491322e+01 | 2.69881849e+01 -2.08971728e+00 6.91491322e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFT (Configuration in file "config-Cd-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 599.5562003757924 2^p V(r_1,...,r_N) = 599.5562003757941 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.57988847e+01 -7.66537400e+01 -2.45973894e+01 | 2.57988847e+01 -7.66537400e+01 -2.45973894e+01 1 -3.11743215e+01 7.92536763e+01 -1.02939472e+01 | -3.11743215e+01 7.92536763e+01 -1.02939472e+01 2 -3.53239468e+01 -7.86457586e+01 1.47530688e+01 | -3.53239468e+01 -7.86457586e+01 1.47530688e+01 3 4.06993836e+01 7.60458223e+01 2.01382678e+01 | 4.06993836e+01 7.60458223e+01 2.01382678e+01 4 2.57988847e+01 -7.66537400e+01 -2.45973894e+01 | 2.57988847e+01 -7.66537400e+01 -2.45973894e+01 5 -3.11743215e+01 7.92536763e+01 -1.02939472e+01 | -3.11743215e+01 7.92536763e+01 -1.02939472e+01 6 -3.53239468e+01 -7.86457586e+01 1.47530688e+01 | -3.53239468e+01 -7.86457586e+01 1.47530688e+01 7 4.06993836e+01 7.60458223e+01 2.01382678e+01 | 4.06993836e+01 7.60458223e+01 2.01382678e+01 8 2.57988847e+01 -7.66537400e+01 -2.45973894e+01 | 2.57988847e+01 -7.66537400e+01 -2.45973894e+01 9 -3.11743215e+01 7.92536763e+01 -1.02939472e+01 | -3.11743215e+01 7.92536763e+01 -1.02939472e+01 10 -3.53239468e+01 -7.86457586e+01 1.47530688e+01 | -3.53239468e+01 -7.86457586e+01 1.47530688e+01 11 4.06993836e+01 7.60458223e+01 2.01382678e+01 | 4.06993836e+01 7.60458223e+01 2.01382678e+01 12 2.57988847e+01 -7.66537400e+01 -2.45973894e+01 | 2.57988847e+01 -7.66537400e+01 -2.45973894e+01 13 -3.11743215e+01 7.92536763e+01 -1.02939472e+01 | -3.11743215e+01 7.92536763e+01 -1.02939472e+01 14 -3.53239468e+01 -7.86457586e+01 1.47530688e+01 | -3.53239468e+01 -7.86457586e+01 1.47530688e+01 15 4.06993836e+01 7.60458223e+01 2.01382678e+01 | 4.06993836e+01 7.60458223e+01 2.01382678e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFF (Configuration in file "config-Cd-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 186.16868571617528 2^p V(r_1,...,r_N) = 186.16868571617528 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.57437273e+01 -5.92790436e+01 -6.60279529e+01 | -1.57437273e+01 -5.92790436e+01 -6.60279529e+01 1 1.27171181e+01 4.59790106e+01 -4.58410939e+01 | 1.27171181e+01 4.59790106e+01 -4.58410939e+01 2 3.83151145e+01 -5.96234665e+01 5.78275702e+01 | 3.83151145e+01 -5.96234665e+01 5.78275702e+01 3 -3.52885053e+01 7.29234995e+01 5.40414766e+01 | -3.52885053e+01 7.29234995e+01 5.40414766e+01 4 -1.57437273e+01 -5.92790436e+01 -6.60279529e+01 | -1.57437273e+01 -5.92790436e+01 -6.60279529e+01 5 1.27171181e+01 4.59790106e+01 -4.58410939e+01 | 1.27171181e+01 4.59790106e+01 -4.58410939e+01 6 3.83151145e+01 -5.96234665e+01 5.78275702e+01 | 3.83151145e+01 -5.96234665e+01 5.78275702e+01 7 -3.52885053e+01 7.29234995e+01 5.40414766e+01 | -3.52885053e+01 7.29234995e+01 5.40414766e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTT (Configuration in file "config-Cd-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 618.5543901193719 2^p V(r_1,...,r_N) = 618.5543901193704 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.66502342e+01 -2.77711221e+01 4.13966664e+01 | -7.66502342e+01 -2.77711221e+01 4.13966664e+01 1 7.32920540e+01 1.96844183e+01 -8.28201121e+00 | 7.32920540e+01 1.96844183e+01 -8.28201121e+00 2 9.71256133e+01 -4.79571759e+01 -1.67812452e+01 | 9.71256133e+01 -4.79571759e+01 -1.67812452e+01 3 -9.37674332e+01 5.60438797e+01 -1.63334099e+01 | -9.37674332e+01 5.60438797e+01 -1.63334099e+01 4 -7.66502342e+01 -2.77711221e+01 4.13966664e+01 | -7.66502342e+01 -2.77711221e+01 4.13966664e+01 5 7.32920540e+01 1.96844183e+01 -8.28201121e+00 | 7.32920540e+01 1.96844183e+01 -8.28201121e+00 6 9.71256133e+01 -4.79571759e+01 -1.67812452e+01 | 9.71256133e+01 -4.79571759e+01 -1.67812452e+01 7 -9.37674332e+01 5.60438797e+01 -1.63334099e+01 | -9.37674332e+01 5.60438797e+01 -1.63334099e+01 8 -7.66502342e+01 -2.77711221e+01 4.13966664e+01 | -7.66502342e+01 -2.77711221e+01 4.13966664e+01 9 7.32920540e+01 1.96844183e+01 -8.28201121e+00 | 7.32920540e+01 1.96844183e+01 -8.28201121e+00 10 9.71256133e+01 -4.79571759e+01 -1.67812452e+01 | 9.71256133e+01 -4.79571759e+01 -1.67812452e+01 11 -9.37674332e+01 5.60438797e+01 -1.63334099e+01 | -9.37674332e+01 5.60438797e+01 -1.63334099e+01 12 -7.66502342e+01 -2.77711221e+01 4.13966664e+01 | -7.66502342e+01 -2.77711221e+01 4.13966664e+01 13 7.32920540e+01 1.96844183e+01 -8.28201121e+00 | 7.32920540e+01 1.96844183e+01 -8.28201121e+00 14 9.71256133e+01 -4.79571759e+01 -1.67812452e+01 | 9.71256133e+01 -4.79571759e+01 -1.67812452e+01 15 -9.37674332e+01 5.60438797e+01 -1.63334099e+01 | -9.37674332e+01 5.60438797e+01 -1.63334099e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTF (Configuration in file "config-Cd-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 195.17292421984052 2^p V(r_1,...,r_N) = 195.17292421984047 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.85911178e+01 1.94818832e+00 -6.31715966e+01 | -6.85911178e+01 1.94818832e+00 -6.31715966e+01 1 4.92239690e+01 6.84117975e+00 -5.39249206e+01 | 4.92239690e+01 6.84117975e+00 -5.39249206e+01 2 7.06427555e+01 6.97945547e+00 6.31947198e+01 | 7.06427555e+01 6.97945547e+00 6.31947198e+01 3 -5.12756068e+01 -1.57688235e+01 5.39017974e+01 | -5.12756068e+01 -1.57688235e+01 5.39017974e+01 4 -6.85911178e+01 1.94818832e+00 -6.31715966e+01 | -6.85911178e+01 1.94818832e+00 -6.31715966e+01 5 4.92239690e+01 6.84117975e+00 -5.39249206e+01 | 4.92239690e+01 6.84117975e+00 -5.39249206e+01 6 7.06427555e+01 6.97945547e+00 6.31947198e+01 | 7.06427555e+01 6.97945547e+00 6.31947198e+01 7 -5.12756068e+01 -1.57688235e+01 5.39017974e+01 | -5.12756068e+01 -1.57688235e+01 5.39017974e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FFT (Configuration in file "config-Cd-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 247.59000018813327 2^p V(r_1,...,r_N) = 247.59000018813353 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.17599570e+01 -6.58820778e+01 3.31755300e+01 | -7.17599570e+01 -6.58820778e+01 3.31755300e+01 1 6.98512039e+01 6.27762849e+01 -2.64463169e+01 | 6.98512039e+01 6.27762849e+01 -2.64463169e+01 2 9.20581478e+01 -6.98292226e+01 -1.76906277e+01 | 9.20581478e+01 -6.98292226e+01 -1.76906277e+01 3 -9.01493946e+01 7.29350155e+01 1.09614146e+01 | -9.01493946e+01 7.29350155e+01 1.09614146e+01 4 -7.17599570e+01 -6.58820778e+01 3.31755300e+01 | -7.17599570e+01 -6.58820778e+01 3.31755300e+01 5 6.98512039e+01 6.27762849e+01 -2.64463169e+01 | 6.98512039e+01 6.27762849e+01 -2.64463169e+01 6 9.20581478e+01 -6.98292226e+01 -1.76906277e+01 | 9.20581478e+01 -6.98292226e+01 -1.76906277e+01 7 -9.01493946e+01 7.29350155e+01 1.09614146e+01 | -9.01493946e+01 7.29350155e+01 1.09614146e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TTT (Configuration in file "config-Hg-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2602.7576617111404 2^p V(r_1,...,r_N) = 2602.7576617111513 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 | -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 1 3.36972848e+01 1.25768612e+01 -5.78789501e+01 | 3.36972848e+01 1.25768612e+01 -5.78789501e+01 2 2.89864358e+01 -1.43971804e+01 4.86251813e+01 | 2.89864358e+01 -1.43971804e+01 4.86251813e+01 3 -3.46106952e+01 5.93426333e+01 8.16531038e+01 | -3.46106952e+01 5.93426333e+01 8.16531038e+01 4 -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 | -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 5 3.36972848e+01 1.25768612e+01 -5.78789501e+01 | 3.36972848e+01 1.25768612e+01 -5.78789501e+01 6 2.89864358e+01 -1.43971804e+01 4.86251813e+01 | 2.89864358e+01 -1.43971804e+01 4.86251813e+01 7 -3.46106952e+01 5.93426333e+01 8.16531038e+01 | -3.46106952e+01 5.93426333e+01 8.16531038e+01 8 -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 | -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 9 3.36972848e+01 1.25768612e+01 -5.78789501e+01 | 3.36972848e+01 1.25768612e+01 -5.78789501e+01 10 2.89864358e+01 -1.43971804e+01 4.86251813e+01 | 2.89864358e+01 -1.43971804e+01 4.86251813e+01 11 -3.46106952e+01 5.93426333e+01 8.16531038e+01 | -3.46106952e+01 5.93426333e+01 8.16531038e+01 12 -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 | -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 13 3.36972848e+01 1.25768612e+01 -5.78789501e+01 | 3.36972848e+01 1.25768612e+01 -5.78789501e+01 14 2.89864358e+01 -1.43971804e+01 4.86251813e+01 | 2.89864358e+01 -1.43971804e+01 4.86251813e+01 15 -3.46106952e+01 5.93426333e+01 8.16531038e+01 | -3.46106952e+01 5.93426333e+01 8.16531038e+01 16 -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 | -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 17 3.36972848e+01 1.25768612e+01 -5.78789501e+01 | 3.36972848e+01 1.25768612e+01 -5.78789501e+01 18 2.89864358e+01 -1.43971804e+01 4.86251813e+01 | 2.89864358e+01 -1.43971804e+01 4.86251813e+01 19 -3.46106952e+01 5.93426333e+01 8.16531038e+01 | -3.46106952e+01 5.93426333e+01 8.16531038e+01 20 -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 | -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 21 3.36972848e+01 1.25768612e+01 -5.78789501e+01 | 3.36972848e+01 1.25768612e+01 -5.78789501e+01 22 2.89864358e+01 -1.43971804e+01 4.86251813e+01 | 2.89864358e+01 -1.43971804e+01 4.86251813e+01 23 -3.46106952e+01 5.93426333e+01 8.16531038e+01 | -3.46106952e+01 5.93426333e+01 8.16531038e+01 24 -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 | -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 25 3.36972848e+01 1.25768612e+01 -5.78789501e+01 | 3.36972848e+01 1.25768612e+01 -5.78789501e+01 26 2.89864358e+01 -1.43971804e+01 4.86251813e+01 | 2.89864358e+01 -1.43971804e+01 4.86251813e+01 27 -3.46106952e+01 5.93426333e+01 8.16531038e+01 | -3.46106952e+01 5.93426333e+01 8.16531038e+01 28 -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 | -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 29 3.36972848e+01 1.25768612e+01 -5.78789501e+01 | 3.36972848e+01 1.25768612e+01 -5.78789501e+01 30 2.89864358e+01 -1.43971804e+01 4.86251813e+01 | 2.89864358e+01 -1.43971804e+01 4.86251813e+01 31 -3.46106952e+01 5.93426333e+01 8.16531038e+01 | -3.46106952e+01 5.93426333e+01 8.16531038e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TTF (Configuration in file "config-Hg-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 997.7032477027842 2^p V(r_1,...,r_N) = 997.7032477027826 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.03425026e+01 1.11359075e+02 -1.81563551e+02 | -5.03425026e+01 1.11359075e+02 -1.81563551e+02 1 4.74891517e+01 -4.05848886e+01 -1.10971951e+02 | 4.74891517e+01 -4.05848886e+01 -1.10971951e+02 2 6.12750710e+01 4.87441603e+01 1.21520150e+02 | 6.12750710e+01 4.87441603e+01 1.21520150e+02 3 -5.84217202e+01 -1.19518347e+02 1.71015352e+02 | -5.84217202e+01 -1.19518347e+02 1.71015352e+02 4 -5.03425026e+01 1.11359075e+02 -1.81563551e+02 | -5.03425026e+01 1.11359075e+02 -1.81563551e+02 5 4.74891517e+01 -4.05848886e+01 -1.10971951e+02 | 4.74891517e+01 -4.05848886e+01 -1.10971951e+02 6 6.12750710e+01 4.87441603e+01 1.21520150e+02 | 6.12750710e+01 4.87441603e+01 1.21520150e+02 7 -5.84217202e+01 -1.19518347e+02 1.71015352e+02 | -5.84217202e+01 -1.19518347e+02 1.71015352e+02 8 -5.03425026e+01 1.11359075e+02 -1.81563551e+02 | -5.03425026e+01 1.11359075e+02 -1.81563551e+02 9 4.74891517e+01 -4.05848886e+01 -1.10971951e+02 | 4.74891517e+01 -4.05848886e+01 -1.10971951e+02 10 6.12750710e+01 4.87441603e+01 1.21520150e+02 | 6.12750710e+01 4.87441603e+01 1.21520150e+02 11 -5.84217202e+01 -1.19518347e+02 1.71015352e+02 | -5.84217202e+01 -1.19518347e+02 1.71015352e+02 12 -5.03425026e+01 1.11359075e+02 -1.81563551e+02 | -5.03425026e+01 1.11359075e+02 -1.81563551e+02 13 4.74891517e+01 -4.05848886e+01 -1.10971951e+02 | 4.74891517e+01 -4.05848886e+01 -1.10971951e+02 14 6.12750710e+01 4.87441603e+01 1.21520150e+02 | 6.12750710e+01 4.87441603e+01 1.21520150e+02 15 -5.84217202e+01 -1.19518347e+02 1.71015352e+02 | -5.84217202e+01 -1.19518347e+02 1.71015352e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TFT (Configuration in file "config-Hg-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 893.0928535555033 2^p V(r_1,...,r_N) = 893.0928535555034 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.56038300e+01 -1.08395713e+02 -2.15713891e+01 | -2.56038300e+01 -1.08395713e+02 -2.15713891e+01 1 6.64877053e+00 1.45141183e+02 -7.72013078e+01 | 6.64877053e+00 1.45141183e+02 -7.72013078e+01 2 7.36026262e-01 -1.43054563e+02 6.69402327e+01 | 7.36026262e-01 -1.43054563e+02 6.69402327e+01 3 1.82190332e+01 1.06309093e+02 3.18324642e+01 | 1.82190332e+01 1.06309093e+02 3.18324642e+01 4 -2.56038300e+01 -1.08395713e+02 -2.15713891e+01 | -2.56038300e+01 -1.08395713e+02 -2.15713891e+01 5 6.64877053e+00 1.45141183e+02 -7.72013078e+01 | 6.64877053e+00 1.45141183e+02 -7.72013078e+01 6 7.36026262e-01 -1.43054563e+02 6.69402327e+01 | 7.36026262e-01 -1.43054563e+02 6.69402327e+01 7 1.82190332e+01 1.06309093e+02 3.18324642e+01 | 1.82190332e+01 1.06309093e+02 3.18324642e+01 8 -2.56038300e+01 -1.08395713e+02 -2.15713891e+01 | -2.56038300e+01 -1.08395713e+02 -2.15713891e+01 9 6.64877053e+00 1.45141183e+02 -7.72013078e+01 | 6.64877053e+00 1.45141183e+02 -7.72013078e+01 10 7.36026262e-01 -1.43054563e+02 6.69402327e+01 | 7.36026262e-01 -1.43054563e+02 6.69402327e+01 11 1.82190332e+01 1.06309093e+02 3.18324642e+01 | 1.82190332e+01 1.06309093e+02 3.18324642e+01 12 -2.56038300e+01 -1.08395713e+02 -2.15713891e+01 | -2.56038300e+01 -1.08395713e+02 -2.15713891e+01 13 6.64877053e+00 1.45141183e+02 -7.72013078e+01 | 6.64877053e+00 1.45141183e+02 -7.72013078e+01 14 7.36026262e-01 -1.43054563e+02 6.69402327e+01 | 7.36026262e-01 -1.43054563e+02 6.69402327e+01 15 1.82190332e+01 1.06309093e+02 3.18324642e+01 | 1.82190332e+01 1.06309093e+02 3.18324642e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TFF (Configuration in file "config-Hg-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 264.40394060408414 2^p V(r_1,...,r_N) = 264.4039406040839 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.06952365e+01 -7.93468794e+01 -7.01096993e+01 | 2.06952365e+01 -7.93468794e+01 -7.01096993e+01 1 -3.48391293e+01 7.42586213e+01 -7.27513507e+01 | -3.48391293e+01 7.42586213e+01 -7.27513507e+01 2 -4.72867041e+01 -9.04152570e+01 6.30729201e+01 | -4.72867041e+01 -9.04152570e+01 6.30729201e+01 3 6.14305969e+01 9.55035150e+01 7.97881299e+01 | 6.14305969e+01 9.55035150e+01 7.97881299e+01 4 2.06952365e+01 -7.93468794e+01 -7.01096993e+01 | 2.06952365e+01 -7.93468794e+01 -7.01096993e+01 5 -3.48391293e+01 7.42586213e+01 -7.27513507e+01 | -3.48391293e+01 7.42586213e+01 -7.27513507e+01 6 -4.72867041e+01 -9.04152570e+01 6.30729201e+01 | -4.72867041e+01 -9.04152570e+01 6.30729201e+01 7 6.14305969e+01 9.55035150e+01 7.97881299e+01 | 6.14305969e+01 9.55035150e+01 7.97881299e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FTT (Configuration in file "config-Hg-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 953.7478458390107 2^p V(r_1,...,r_N) = 953.7478458390058 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.06866468e+02 4.47772517e+01 8.47601196e+01 | -1.06866468e+02 4.47772517e+01 8.47601196e+01 1 1.18785651e+02 -3.93440392e+01 4.69136216e+01 | 1.18785651e+02 -3.93440392e+01 4.69136216e+01 2 1.59068260e+02 1.04151807e+02 -8.98671418e+01 | 1.59068260e+02 1.04151807e+02 -8.98671418e+01 3 -1.70987443e+02 -1.09585019e+02 -4.18065993e+01 | -1.70987443e+02 -1.09585019e+02 -4.18065993e+01 4 -1.06866468e+02 4.47772517e+01 8.47601196e+01 | -1.06866468e+02 4.47772517e+01 8.47601196e+01 5 1.18785651e+02 -3.93440392e+01 4.69136216e+01 | 1.18785651e+02 -3.93440392e+01 4.69136216e+01 6 1.59068260e+02 1.04151807e+02 -8.98671418e+01 | 1.59068260e+02 1.04151807e+02 -8.98671418e+01 7 -1.70987443e+02 -1.09585019e+02 -4.18065993e+01 | -1.70987443e+02 -1.09585019e+02 -4.18065993e+01 8 -1.06866468e+02 4.47772517e+01 8.47601196e+01 | -1.06866468e+02 4.47772517e+01 8.47601196e+01 9 1.18785651e+02 -3.93440392e+01 4.69136216e+01 | 1.18785651e+02 -3.93440392e+01 4.69136216e+01 10 1.59068260e+02 1.04151807e+02 -8.98671418e+01 | 1.59068260e+02 1.04151807e+02 -8.98671418e+01 11 -1.70987443e+02 -1.09585019e+02 -4.18065993e+01 | -1.70987443e+02 -1.09585019e+02 -4.18065993e+01 12 -1.06866468e+02 4.47772517e+01 8.47601196e+01 | -1.06866468e+02 4.47772517e+01 8.47601196e+01 13 1.18785651e+02 -3.93440392e+01 4.69136216e+01 | 1.18785651e+02 -3.93440392e+01 4.69136216e+01 14 1.59068260e+02 1.04151807e+02 -8.98671418e+01 | 1.59068260e+02 1.04151807e+02 -8.98671418e+01 15 -1.70987443e+02 -1.09585019e+02 -4.18065993e+01 | -1.70987443e+02 -1.09585019e+02 -4.18065993e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FTF (Configuration in file "config-Hg-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 247.40514720297097 2^p V(r_1,...,r_N) = 247.40514720297094 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.53260314e+01 -5.10569242e+00 -5.79009676e+01 | -6.53260314e+01 -5.10569242e+00 -5.79009676e+01 1 7.40342410e+01 -1.34951643e+01 -8.87431847e+01 | 7.40342410e+01 -1.34951643e+01 -8.87431847e+01 2 7.68937299e+01 3.62565712e+01 6.83357196e+01 | 7.68937299e+01 3.62565712e+01 6.83357196e+01 3 -8.56019396e+01 -1.76557145e+01 7.83084327e+01 | -8.56019396e+01 -1.76557145e+01 7.83084327e+01 4 -6.53260314e+01 -5.10569242e+00 -5.79009676e+01 | -6.53260314e+01 -5.10569242e+00 -5.79009676e+01 5 7.40342410e+01 -1.34951643e+01 -8.87431847e+01 | 7.40342410e+01 -1.34951643e+01 -8.87431847e+01 6 7.68937299e+01 3.62565712e+01 6.83357196e+01 | 7.68937299e+01 3.62565712e+01 6.83357196e+01 7 -8.56019396e+01 -1.76557145e+01 7.83084327e+01 | -8.56019396e+01 -1.76557145e+01 7.83084327e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FFT (Configuration in file "config-Hg-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 368.38260021331615 2^p V(r_1,...,r_N) = 368.3826002133164 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.00231328e+02 -1.15845318e+02 -6.17460393e+01 | -1.00231328e+02 -1.15845318e+02 -6.17460393e+01 1 1.34680829e+02 1.31794341e+02 -7.96291378e+01 | 1.34680829e+02 1.31794341e+02 -7.96291378e+01 2 1.04606168e+02 -1.01966294e+02 5.21560090e+01 | 1.04606168e+02 -1.01966294e+02 5.21560090e+01 3 -1.39055669e+02 8.60172712e+01 8.92191681e+01 | -1.39055669e+02 8.60172712e+01 8.92191681e+01 4 -1.00231328e+02 -1.15845318e+02 -6.17460393e+01 | -1.00231328e+02 -1.15845318e+02 -6.17460393e+01 5 1.34680829e+02 1.31794341e+02 -7.96291378e+01 | 1.34680829e+02 1.31794341e+02 -7.96291378e+01 6 1.04606168e+02 -1.01966294e+02 5.21560090e+01 | 1.04606168e+02 -1.01966294e+02 5.21560090e+01 7 -1.39055669e+02 8.60172712e+01 8.92191681e+01 | -1.39055669e+02 8.60172712e+01 8.92191681e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TTT (Configuration in file "config-S-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6265.534347004576 2^p V(r_1,...,r_N) = 6265.534347004545 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.27649768e+01 1.65872501e+02 -1.52831322e+02 | -4.27649768e+01 1.65872501e+02 -1.52831322e+02 1 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 | 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 2 8.72126514e+01 1.09315071e+01 6.48165403e+01 | 8.72126514e+01 1.09315071e+01 6.48165403e+01 3 -7.22358446e+01 -1.28895286e+02 1.82128989e+02 | -7.22358446e+01 -1.28895286e+02 1.82128989e+02 4 -4.27649768e+01 1.65872501e+02 -1.52831322e+02 | -4.27649768e+01 1.65872501e+02 -1.52831322e+02 5 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 | 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 6 8.72126514e+01 1.09315071e+01 6.48165403e+01 | 8.72126514e+01 1.09315071e+01 6.48165403e+01 7 -7.22358446e+01 -1.28895286e+02 1.82128989e+02 | -7.22358446e+01 -1.28895286e+02 1.82128989e+02 8 -4.27649768e+01 1.65872501e+02 -1.52831322e+02 | -4.27649768e+01 1.65872501e+02 -1.52831322e+02 9 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 | 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 10 8.72126514e+01 1.09315071e+01 6.48165403e+01 | 8.72126514e+01 1.09315071e+01 6.48165403e+01 11 -7.22358446e+01 -1.28895286e+02 1.82128989e+02 | -7.22358446e+01 -1.28895286e+02 1.82128989e+02 12 -4.27649768e+01 1.65872501e+02 -1.52831322e+02 | -4.27649768e+01 1.65872501e+02 -1.52831322e+02 13 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 | 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 14 8.72126514e+01 1.09315071e+01 6.48165403e+01 | 8.72126514e+01 1.09315071e+01 6.48165403e+01 15 -7.22358446e+01 -1.28895286e+02 1.82128989e+02 | -7.22358446e+01 -1.28895286e+02 1.82128989e+02 16 -4.27649768e+01 1.65872501e+02 -1.52831322e+02 | -4.27649768e+01 1.65872501e+02 -1.52831322e+02 17 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 | 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 18 8.72126514e+01 1.09315071e+01 6.48165403e+01 | 8.72126514e+01 1.09315071e+01 6.48165403e+01 19 -7.22358446e+01 -1.28895286e+02 1.82128989e+02 | -7.22358446e+01 -1.28895286e+02 1.82128989e+02 20 -4.27649768e+01 1.65872501e+02 -1.52831322e+02 | -4.27649768e+01 1.65872501e+02 -1.52831322e+02 21 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 | 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 22 8.72126514e+01 1.09315071e+01 6.48165403e+01 | 8.72126514e+01 1.09315071e+01 6.48165403e+01 23 -7.22358446e+01 -1.28895286e+02 1.82128989e+02 | -7.22358446e+01 -1.28895286e+02 1.82128989e+02 24 -4.27649768e+01 1.65872501e+02 -1.52831322e+02 | -4.27649768e+01 1.65872501e+02 -1.52831322e+02 25 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 | 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 26 8.72126514e+01 1.09315071e+01 6.48165403e+01 | 8.72126514e+01 1.09315071e+01 6.48165403e+01 27 -7.22358446e+01 -1.28895286e+02 1.82128989e+02 | -7.22358446e+01 -1.28895286e+02 1.82128989e+02 28 -4.27649768e+01 1.65872501e+02 -1.52831322e+02 | -4.27649768e+01 1.65872501e+02 -1.52831322e+02 29 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 | 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 30 8.72126514e+01 1.09315071e+01 6.48165403e+01 | 8.72126514e+01 1.09315071e+01 6.48165403e+01 31 -7.22358446e+01 -1.28895286e+02 1.82128989e+02 | -7.22358446e+01 -1.28895286e+02 1.82128989e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TTF (Configuration in file "config-S-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1886.3911930367672 2^p V(r_1,...,r_N) = 1886.3911930367626 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.92161788e+01 2.82407429e+01 -2.17943040e+02 | 1.92161788e+01 2.82407429e+01 -2.17943040e+02 1 -4.58926704e+01 4.67353118e+01 -1.93399881e+02 | -4.58926704e+01 4.67353118e+01 -1.93399881e+02 2 6.75688961e+01 -4.50129347e+00 1.87680848e+02 | 6.75688961e+01 -4.50129347e+00 1.87680848e+02 3 -4.08924046e+01 -7.04747612e+01 2.23662074e+02 | -4.08924046e+01 -7.04747612e+01 2.23662074e+02 4 1.92161788e+01 2.82407429e+01 -2.17943040e+02 | 1.92161788e+01 2.82407429e+01 -2.17943040e+02 5 -4.58926704e+01 4.67353118e+01 -1.93399881e+02 | -4.58926704e+01 4.67353118e+01 -1.93399881e+02 6 6.75688961e+01 -4.50129347e+00 1.87680848e+02 | 6.75688961e+01 -4.50129347e+00 1.87680848e+02 7 -4.08924046e+01 -7.04747612e+01 2.23662074e+02 | -4.08924046e+01 -7.04747612e+01 2.23662074e+02 8 1.92161788e+01 2.82407429e+01 -2.17943040e+02 | 1.92161788e+01 2.82407429e+01 -2.17943040e+02 9 -4.58926704e+01 4.67353118e+01 -1.93399881e+02 | -4.58926704e+01 4.67353118e+01 -1.93399881e+02 10 6.75688961e+01 -4.50129347e+00 1.87680848e+02 | 6.75688961e+01 -4.50129347e+00 1.87680848e+02 11 -4.08924046e+01 -7.04747612e+01 2.23662074e+02 | -4.08924046e+01 -7.04747612e+01 2.23662074e+02 12 1.92161788e+01 2.82407429e+01 -2.17943040e+02 | 1.92161788e+01 2.82407429e+01 -2.17943040e+02 13 -4.58926704e+01 4.67353118e+01 -1.93399881e+02 | -4.58926704e+01 4.67353118e+01 -1.93399881e+02 14 6.75688961e+01 -4.50129347e+00 1.87680848e+02 | 6.75688961e+01 -4.50129347e+00 1.87680848e+02 15 -4.08924046e+01 -7.04747612e+01 2.23662074e+02 | -4.08924046e+01 -7.04747612e+01 2.23662074e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TFT (Configuration in file "config-S-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1569.2754820401317 2^p V(r_1,...,r_N) = 1569.2754820401292 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.31099329e+01 -1.61020362e+02 -6.98767786e+01 | 4.31099329e+01 -1.61020362e+02 -6.98767786e+01 1 5.73576022e+01 1.79063712e+02 -4.05195379e+01 | 5.73576022e+01 1.79063712e+02 -4.05195379e+01 2 -5.71662392e+01 -1.74309721e+02 7.48131753e+01 | -5.71662392e+01 -1.74309721e+02 7.48131753e+01 3 -4.33012959e+01 1.56266371e+02 3.55831412e+01 | -4.33012959e+01 1.56266371e+02 3.55831412e+01 4 4.31099329e+01 -1.61020362e+02 -6.98767786e+01 | 4.31099329e+01 -1.61020362e+02 -6.98767786e+01 5 5.73576022e+01 1.79063712e+02 -4.05195379e+01 | 5.73576022e+01 1.79063712e+02 -4.05195379e+01 6 -5.71662392e+01 -1.74309721e+02 7.48131753e+01 | -5.71662392e+01 -1.74309721e+02 7.48131753e+01 7 -4.33012959e+01 1.56266371e+02 3.55831412e+01 | -4.33012959e+01 1.56266371e+02 3.55831412e+01 8 4.31099329e+01 -1.61020362e+02 -6.98767786e+01 | 4.31099329e+01 -1.61020362e+02 -6.98767786e+01 9 5.73576022e+01 1.79063712e+02 -4.05195379e+01 | 5.73576022e+01 1.79063712e+02 -4.05195379e+01 10 -5.71662392e+01 -1.74309721e+02 7.48131753e+01 | -5.71662392e+01 -1.74309721e+02 7.48131753e+01 11 -4.33012959e+01 1.56266371e+02 3.55831412e+01 | -4.33012959e+01 1.56266371e+02 3.55831412e+01 12 4.31099329e+01 -1.61020362e+02 -6.98767786e+01 | 4.31099329e+01 -1.61020362e+02 -6.98767786e+01 13 5.73576022e+01 1.79063712e+02 -4.05195379e+01 | 5.73576022e+01 1.79063712e+02 -4.05195379e+01 14 -5.71662392e+01 -1.74309721e+02 7.48131753e+01 | -5.71662392e+01 -1.74309721e+02 7.48131753e+01 15 -4.33012959e+01 1.56266371e+02 3.55831412e+01 | -4.33012959e+01 1.56266371e+02 3.55831412e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TFF (Configuration in file "config-S-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 287.9072984073878 2^p V(r_1,...,r_N) = 287.9072984073879 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.16896294e+01 -6.30894344e+01 -8.86463133e+01 | -1.16896294e+01 -6.30894344e+01 -8.86463133e+01 1 5.26940467e+00 8.55860632e+01 -6.75135805e+01 | 5.26940467e+00 8.55860632e+01 -6.75135805e+01 2 2.45023580e+01 -9.43743365e+01 7.04587131e+01 | 2.45023580e+01 -9.43743365e+01 7.04587131e+01 3 -1.80821333e+01 7.18777077e+01 8.57011807e+01 | -1.80821333e+01 7.18777077e+01 8.57011807e+01 4 -1.16896294e+01 -6.30894344e+01 -8.86463133e+01 | -1.16896294e+01 -6.30894344e+01 -8.86463133e+01 5 5.26940467e+00 8.55860632e+01 -6.75135805e+01 | 5.26940467e+00 8.55860632e+01 -6.75135805e+01 6 2.45023580e+01 -9.43743365e+01 7.04587131e+01 | 2.45023580e+01 -9.43743365e+01 7.04587131e+01 7 -1.80821333e+01 7.18777077e+01 8.57011807e+01 | -1.80821333e+01 7.18777077e+01 8.57011807e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FTT (Configuration in file "config-S-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1728.3649126492517 2^p V(r_1,...,r_N) = 1728.3649126492573 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.16605778e+02 -6.71992057e+01 -2.89526956e+01 | -2.16605778e+02 -6.71992057e+01 -2.89526956e+01 1 2.01655113e+02 2.34025823e+01 2.40176063e+01 | 2.01655113e+02 2.34025823e+01 2.40176063e+01 2 2.04046315e+02 1.98867914e+01 5.02393258e+01 | 2.04046315e+02 1.98867914e+01 5.02393258e+01 3 -1.89095651e+02 2.39098321e+01 -4.53042365e+01 | -1.89095651e+02 2.39098321e+01 -4.53042365e+01 4 -2.16605778e+02 -6.71992057e+01 -2.89526956e+01 | -2.16605778e+02 -6.71992057e+01 -2.89526956e+01 5 2.01655113e+02 2.34025823e+01 2.40176063e+01 | 2.01655113e+02 2.34025823e+01 2.40176063e+01 6 2.04046315e+02 1.98867914e+01 5.02393258e+01 | 2.04046315e+02 1.98867914e+01 5.02393258e+01 7 -1.89095651e+02 2.39098321e+01 -4.53042365e+01 | -1.89095651e+02 2.39098321e+01 -4.53042365e+01 8 -2.16605778e+02 -6.71992057e+01 -2.89526956e+01 | -2.16605778e+02 -6.71992057e+01 -2.89526956e+01 9 2.01655113e+02 2.34025823e+01 2.40176063e+01 | 2.01655113e+02 2.34025823e+01 2.40176063e+01 10 2.04046315e+02 1.98867914e+01 5.02393258e+01 | 2.04046315e+02 1.98867914e+01 5.02393258e+01 11 -1.89095651e+02 2.39098321e+01 -4.53042365e+01 | -1.89095651e+02 2.39098321e+01 -4.53042365e+01 12 -2.16605778e+02 -6.71992057e+01 -2.89526956e+01 | -2.16605778e+02 -6.71992057e+01 -2.89526956e+01 13 2.01655113e+02 2.34025823e+01 2.40176063e+01 | 2.01655113e+02 2.34025823e+01 2.40176063e+01 14 2.04046315e+02 1.98867914e+01 5.02393258e+01 | 2.04046315e+02 1.98867914e+01 5.02393258e+01 15 -1.89095651e+02 2.39098321e+01 -4.53042365e+01 | -1.89095651e+02 2.39098321e+01 -4.53042365e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FTF (Configuration in file "config-S-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 376.68177603891786 2^p V(r_1,...,r_N) = 376.6817760389184 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.23179386e+02 -1.91213177e+01 -8.58635215e+01 | -1.23179386e+02 -1.91213177e+01 -8.58635215e+01 1 1.12183767e+02 3.91159277e+01 -1.00287135e+02 | 1.12183767e+02 3.91159277e+01 -1.00287135e+02 2 9.73508508e+01 4.37917819e+00 7.79614267e+01 | 9.73508508e+01 4.37917819e+00 7.79614267e+01 3 -8.63552312e+01 -2.43737882e+01 1.08189230e+02 | -8.63552312e+01 -2.43737882e+01 1.08189230e+02 4 -1.23179386e+02 -1.91213177e+01 -8.58635215e+01 | -1.23179386e+02 -1.91213177e+01 -8.58635215e+01 5 1.12183767e+02 3.91159277e+01 -1.00287135e+02 | 1.12183767e+02 3.91159277e+01 -1.00287135e+02 6 9.73508508e+01 4.37917819e+00 7.79614267e+01 | 9.73508508e+01 4.37917819e+00 7.79614267e+01 7 -8.63552312e+01 -2.43737882e+01 1.08189230e+02 | -8.63552312e+01 -2.43737882e+01 1.08189230e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FFT (Configuration in file "config-S-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 447.4888051012606 2^p V(r_1,...,r_N) = 447.48880510126077 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.14507441e+02 -9.66439919e+01 -1.89782346e+01 | -1.14507441e+02 -9.66439919e+01 -1.89782346e+01 1 1.29414673e+02 1.29348108e+02 -6.93914253e+01 | 1.29414673e+02 1.29348108e+02 -6.93914253e+01 2 1.08378470e+02 -1.62483500e+02 5.93515939e+01 | 1.08378470e+02 -1.62483500e+02 5.93515939e+01 3 -1.23285702e+02 1.29779384e+02 2.90180659e+01 | -1.23285702e+02 1.29779384e+02 2.90180659e+01 4 -1.14507441e+02 -9.66439919e+01 -1.89782346e+01 | -1.14507441e+02 -9.66439919e+01 -1.89782346e+01 5 1.29414673e+02 1.29348108e+02 -6.93914253e+01 | 1.29414673e+02 1.29348108e+02 -6.93914253e+01 6 1.08378470e+02 -1.62483500e+02 5.93515939e+01 | 1.08378470e+02 -1.62483500e+02 5.93515939e+01 7 -1.23285702e+02 1.29779384e+02 2.90180659e+01 | -1.23285702e+02 1.29779384e+02 2.90180659e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TTT (Configuration in file "config-Se-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5824.247883201389 2^p V(r_1,...,r_N) = 5824.247883201423 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.68339892e+01 1.05280512e+02 -4.67518405e+01 | -1.68339892e+01 1.05280512e+02 -4.67518405e+01 1 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 | 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 2 -3.38587952e+01 -5.60590355e+01 2.35955321e+01 | -3.38587952e+01 -5.60590355e+01 2.35955321e+01 3 -1.82482572e+01 1.16827964e+01 9.78016067e+01 | -1.82482572e+01 1.16827964e+01 9.78016067e+01 4 -1.68339892e+01 1.05280512e+02 -4.67518405e+01 | -1.68339892e+01 1.05280512e+02 -4.67518405e+01 5 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 | 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 6 -3.38587952e+01 -5.60590355e+01 2.35955321e+01 | -3.38587952e+01 -5.60590355e+01 2.35955321e+01 7 -1.82482572e+01 1.16827964e+01 9.78016067e+01 | -1.82482572e+01 1.16827964e+01 9.78016067e+01 8 -1.68339892e+01 1.05280512e+02 -4.67518405e+01 | -1.68339892e+01 1.05280512e+02 -4.67518405e+01 9 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 | 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 10 -3.38587952e+01 -5.60590355e+01 2.35955321e+01 | -3.38587952e+01 -5.60590355e+01 2.35955321e+01 11 -1.82482572e+01 1.16827964e+01 9.78016067e+01 | -1.82482572e+01 1.16827964e+01 9.78016067e+01 12 -1.68339892e+01 1.05280512e+02 -4.67518405e+01 | -1.68339892e+01 1.05280512e+02 -4.67518405e+01 13 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 | 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 14 -3.38587952e+01 -5.60590355e+01 2.35955321e+01 | -3.38587952e+01 -5.60590355e+01 2.35955321e+01 15 -1.82482572e+01 1.16827964e+01 9.78016067e+01 | -1.82482572e+01 1.16827964e+01 9.78016067e+01 16 -1.68339892e+01 1.05280512e+02 -4.67518405e+01 | -1.68339892e+01 1.05280512e+02 -4.67518405e+01 17 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 | 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 18 -3.38587952e+01 -5.60590355e+01 2.35955321e+01 | -3.38587952e+01 -5.60590355e+01 2.35955321e+01 19 -1.82482572e+01 1.16827964e+01 9.78016067e+01 | -1.82482572e+01 1.16827964e+01 9.78016067e+01 20 -1.68339892e+01 1.05280512e+02 -4.67518405e+01 | -1.68339892e+01 1.05280512e+02 -4.67518405e+01 21 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 | 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 22 -3.38587952e+01 -5.60590355e+01 2.35955321e+01 | -3.38587952e+01 -5.60590355e+01 2.35955321e+01 23 -1.82482572e+01 1.16827964e+01 9.78016067e+01 | -1.82482572e+01 1.16827964e+01 9.78016067e+01 24 -1.68339892e+01 1.05280512e+02 -4.67518405e+01 | -1.68339892e+01 1.05280512e+02 -4.67518405e+01 25 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 | 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 26 -3.38587952e+01 -5.60590355e+01 2.35955321e+01 | -3.38587952e+01 -5.60590355e+01 2.35955321e+01 27 -1.82482572e+01 1.16827964e+01 9.78016067e+01 | -1.82482572e+01 1.16827964e+01 9.78016067e+01 28 -1.68339892e+01 1.05280512e+02 -4.67518405e+01 | -1.68339892e+01 1.05280512e+02 -4.67518405e+01 29 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 | 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 30 -3.38587952e+01 -5.60590355e+01 2.35955321e+01 | -3.38587952e+01 -5.60590355e+01 2.35955321e+01 31 -1.82482572e+01 1.16827964e+01 9.78016067e+01 | -1.82482572e+01 1.16827964e+01 9.78016067e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TTF (Configuration in file "config-Se-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1341.4489102572218 2^p V(r_1,...,r_N) = 1341.4489102572256 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.58832864e+01 2.95808096e+01 -1.39884195e+02 | -2.58832864e+01 2.95808096e+01 -1.39884195e+02 1 -1.62252626e+01 -2.73919517e+01 -1.60991870e+02 | -1.62252626e+01 -2.73919517e+01 -1.60991870e+02 2 -1.51947987e+01 2.23567537e+01 1.49106912e+02 | -1.51947987e+01 2.23567537e+01 1.49106912e+02 3 5.73033477e+01 -2.45456115e+01 1.51769153e+02 | 5.73033477e+01 -2.45456115e+01 1.51769153e+02 4 -2.58832864e+01 2.95808096e+01 -1.39884195e+02 | -2.58832864e+01 2.95808096e+01 -1.39884195e+02 5 -1.62252626e+01 -2.73919517e+01 -1.60991870e+02 | -1.62252626e+01 -2.73919517e+01 -1.60991870e+02 6 -1.51947987e+01 2.23567537e+01 1.49106912e+02 | -1.51947987e+01 2.23567537e+01 1.49106912e+02 7 5.73033477e+01 -2.45456115e+01 1.51769153e+02 | 5.73033477e+01 -2.45456115e+01 1.51769153e+02 8 -2.58832864e+01 2.95808096e+01 -1.39884195e+02 | -2.58832864e+01 2.95808096e+01 -1.39884195e+02 9 -1.62252626e+01 -2.73919517e+01 -1.60991870e+02 | -1.62252626e+01 -2.73919517e+01 -1.60991870e+02 10 -1.51947987e+01 2.23567537e+01 1.49106912e+02 | -1.51947987e+01 2.23567537e+01 1.49106912e+02 11 5.73033477e+01 -2.45456115e+01 1.51769153e+02 | 5.73033477e+01 -2.45456115e+01 1.51769153e+02 12 -2.58832864e+01 2.95808096e+01 -1.39884195e+02 | -2.58832864e+01 2.95808096e+01 -1.39884195e+02 13 -1.62252626e+01 -2.73919517e+01 -1.60991870e+02 | -1.62252626e+01 -2.73919517e+01 -1.60991870e+02 14 -1.51947987e+01 2.23567537e+01 1.49106912e+02 | -1.51947987e+01 2.23567537e+01 1.49106912e+02 15 5.73033477e+01 -2.45456115e+01 1.51769153e+02 | 5.73033477e+01 -2.45456115e+01 1.51769153e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TFT (Configuration in file "config-Se-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1357.8233808200991 2^p V(r_1,...,r_N) = 1357.8233808201007 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.92529499e+01 -1.51456364e+02 -4.48016636e+01 | 5.92529499e+01 -1.51456364e+02 -4.48016636e+01 1 -3.01288123e+01 1.52021195e+02 -2.46795860e+01 | -3.01288123e+01 1.52021195e+02 -2.46795860e+01 2 -4.68749894e+01 -1.44048857e+02 4.45838179e+01 | -4.68749894e+01 -1.44048857e+02 4.45838179e+01 3 1.77508518e+01 1.43484027e+02 2.48974316e+01 | 1.77508518e+01 1.43484027e+02 2.48974316e+01 4 5.92529499e+01 -1.51456364e+02 -4.48016636e+01 | 5.92529499e+01 -1.51456364e+02 -4.48016636e+01 5 -3.01288123e+01 1.52021195e+02 -2.46795860e+01 | -3.01288123e+01 1.52021195e+02 -2.46795860e+01 6 -4.68749894e+01 -1.44048857e+02 4.45838179e+01 | -4.68749894e+01 -1.44048857e+02 4.45838179e+01 7 1.77508518e+01 1.43484027e+02 2.48974316e+01 | 1.77508518e+01 1.43484027e+02 2.48974316e+01 8 5.92529499e+01 -1.51456364e+02 -4.48016636e+01 | 5.92529499e+01 -1.51456364e+02 -4.48016636e+01 9 -3.01288123e+01 1.52021195e+02 -2.46795860e+01 | -3.01288123e+01 1.52021195e+02 -2.46795860e+01 10 -4.68749894e+01 -1.44048857e+02 4.45838179e+01 | -4.68749894e+01 -1.44048857e+02 4.45838179e+01 11 1.77508518e+01 1.43484027e+02 2.48974316e+01 | 1.77508518e+01 1.43484027e+02 2.48974316e+01 12 5.92529499e+01 -1.51456364e+02 -4.48016636e+01 | 5.92529499e+01 -1.51456364e+02 -4.48016636e+01 13 -3.01288123e+01 1.52021195e+02 -2.46795860e+01 | -3.01288123e+01 1.52021195e+02 -2.46795860e+01 14 -4.68749894e+01 -1.44048857e+02 4.45838179e+01 | -4.68749894e+01 -1.44048857e+02 4.45838179e+01 15 1.77508518e+01 1.43484027e+02 2.48974316e+01 | 1.77508518e+01 1.43484027e+02 2.48974316e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TFF (Configuration in file "config-Se-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 304.02301622084053 2^p V(r_1,...,r_N) = 304.0230162208402 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.13427269e+00 -8.19859062e+01 -8.31570463e+01 | -2.13427269e+00 -8.19859062e+01 -8.31570463e+01 1 1.06408049e+01 8.35521773e+01 -8.79546604e+01 | 1.06408049e+01 8.35521773e+01 -8.79546604e+01 2 1.57757103e+01 -8.69761854e+01 8.71315300e+01 | 1.57757103e+01 -8.69761854e+01 8.71315300e+01 3 -2.42822426e+01 8.54099143e+01 8.39801767e+01 | -2.42822426e+01 8.54099143e+01 8.39801767e+01 4 -2.13427269e+00 -8.19859062e+01 -8.31570463e+01 | -2.13427269e+00 -8.19859062e+01 -8.31570463e+01 5 1.06408049e+01 8.35521773e+01 -8.79546604e+01 | 1.06408049e+01 8.35521773e+01 -8.79546604e+01 6 1.57757103e+01 -8.69761854e+01 8.71315300e+01 | 1.57757103e+01 -8.69761854e+01 8.71315300e+01 7 -2.42822426e+01 8.54099143e+01 8.39801767e+01 | -2.42822426e+01 8.54099143e+01 8.39801767e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FTT (Configuration in file "config-Se-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1817.9335210320128 2^p V(r_1,...,r_N) = 1817.9335210320196 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.19980578e+02 -2.72090143e+01 -9.17929604e+01 | -2.19980578e+02 -2.72090143e+01 -9.17929604e+01 1 2.11224485e+02 5.06992546e+01 -8.40082336e+01 | 2.11224485e+02 5.06992546e+01 -8.40082336e+01 2 2.37058055e+02 -9.97873345e+01 1.44565758e+02 | 2.37058055e+02 -9.97873345e+01 1.44565758e+02 3 -2.28301962e+02 7.62970942e+01 3.12354364e+01 | -2.28301962e+02 7.62970942e+01 3.12354364e+01 4 -2.19980578e+02 -2.72090143e+01 -9.17929604e+01 | -2.19980578e+02 -2.72090143e+01 -9.17929604e+01 5 2.11224485e+02 5.06992546e+01 -8.40082336e+01 | 2.11224485e+02 5.06992546e+01 -8.40082336e+01 6 2.37058055e+02 -9.97873345e+01 1.44565758e+02 | 2.37058055e+02 -9.97873345e+01 1.44565758e+02 7 -2.28301962e+02 7.62970942e+01 3.12354364e+01 | -2.28301962e+02 7.62970942e+01 3.12354364e+01 8 -2.19980578e+02 -2.72090143e+01 -9.17929604e+01 | -2.19980578e+02 -2.72090143e+01 -9.17929604e+01 9 2.11224485e+02 5.06992546e+01 -8.40082336e+01 | 2.11224485e+02 5.06992546e+01 -8.40082336e+01 10 2.37058055e+02 -9.97873345e+01 1.44565758e+02 | 2.37058055e+02 -9.97873345e+01 1.44565758e+02 11 -2.28301962e+02 7.62970942e+01 3.12354364e+01 | -2.28301962e+02 7.62970942e+01 3.12354364e+01 12 -2.19980578e+02 -2.72090143e+01 -9.17929604e+01 | -2.19980578e+02 -2.72090143e+01 -9.17929604e+01 13 2.11224485e+02 5.06992546e+01 -8.40082336e+01 | 2.11224485e+02 5.06992546e+01 -8.40082336e+01 14 2.37058055e+02 -9.97873345e+01 1.44565758e+02 | 2.37058055e+02 -9.97873345e+01 1.44565758e+02 15 -2.28301962e+02 7.62970942e+01 3.12354364e+01 | -2.28301962e+02 7.62970942e+01 3.12354364e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FTF (Configuration in file "config-Se-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 561.8592831795504 2^p V(r_1,...,r_N) = 561.8592831795505 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.02489272e+02 -1.08628384e+02 -2.03411242e+02 | -1.02489272e+02 -1.08628384e+02 -2.03411242e+02 1 1.84714332e+02 1.10358797e+00 -1.37290575e+02 | 1.84714332e+02 1.10358797e+00 -1.37290575e+02 2 9.61211948e+01 7.97682643e+00 1.15435847e+02 | 9.61211948e+01 7.97682643e+00 1.15435847e+02 3 -1.78346255e+02 9.95479696e+01 2.25265971e+02 | -1.78346255e+02 9.95479696e+01 2.25265971e+02 4 -1.02489272e+02 -1.08628384e+02 -2.03411242e+02 | -1.02489272e+02 -1.08628384e+02 -2.03411242e+02 5 1.84714332e+02 1.10358797e+00 -1.37290575e+02 | 1.84714332e+02 1.10358797e+00 -1.37290575e+02 6 9.61211948e+01 7.97682643e+00 1.15435847e+02 | 9.61211948e+01 7.97682643e+00 1.15435847e+02 7 -1.78346255e+02 9.95479696e+01 2.25265971e+02 | -1.78346255e+02 9.95479696e+01 2.25265971e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FFT (Configuration in file "config-Se-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 488.138492578771 2^p V(r_1,...,r_N) = 488.13849257877115 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.19938479e+02 -1.61733502e+02 -3.29300389e+01 | -1.19938479e+02 -1.61733502e+02 -3.29300389e+01 1 1.36830211e+02 1.49443469e+02 -2.91187136e+01 | 1.36830211e+02 1.49443469e+02 -2.91187136e+01 2 1.31136782e+02 -9.71134445e+01 1.64044140e+01 | 1.31136782e+02 -9.71134445e+01 1.64044140e+01 3 -1.48028514e+02 1.09403478e+02 4.56443385e+01 | -1.48028514e+02 1.09403478e+02 4.56443385e+01 4 -1.19938479e+02 -1.61733502e+02 -3.29300389e+01 | -1.19938479e+02 -1.61733502e+02 -3.29300389e+01 5 1.36830211e+02 1.49443469e+02 -2.91187136e+01 | 1.36830211e+02 1.49443469e+02 -2.91187136e+01 6 1.31136782e+02 -9.71134445e+01 1.64044140e+01 | 1.31136782e+02 -9.71134445e+01 1.64044140e+01 7 -1.48028514e+02 1.09403478e+02 4.56443385e+01 | -1.48028514e+02 1.09403478e+02 4.56443385e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TTT (Configuration in file "config-Te-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8178.9354945437835 2^p V(r_1,...,r_N) = 8178.935494543732 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.06918506e+01 6.43755541e+01 -8.23502897e+01 | 2.06918506e+01 6.43755541e+01 -8.23502897e+01 1 -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 | -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 2 -3.07613602e+01 6.86437194e+01 5.29170926e+01 | -3.07613602e+01 6.86437194e+01 5.29170926e+01 3 1.22068262e+02 -7.98625627e+01 1.12409343e+02 | 1.22068262e+02 -7.98625627e+01 1.12409343e+02 4 2.06918506e+01 6.43755541e+01 -8.23502897e+01 | 2.06918506e+01 6.43755541e+01 -8.23502897e+01 5 -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 | -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 6 -3.07613602e+01 6.86437194e+01 5.29170926e+01 | -3.07613602e+01 6.86437194e+01 5.29170926e+01 7 1.22068262e+02 -7.98625627e+01 1.12409343e+02 | 1.22068262e+02 -7.98625627e+01 1.12409343e+02 8 2.06918506e+01 6.43755541e+01 -8.23502897e+01 | 2.06918506e+01 6.43755541e+01 -8.23502897e+01 9 -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 | -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 10 -3.07613602e+01 6.86437194e+01 5.29170926e+01 | -3.07613602e+01 6.86437194e+01 5.29170926e+01 11 1.22068262e+02 -7.98625627e+01 1.12409343e+02 | 1.22068262e+02 -7.98625627e+01 1.12409343e+02 12 2.06918506e+01 6.43755541e+01 -8.23502897e+01 | 2.06918506e+01 6.43755541e+01 -8.23502897e+01 13 -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 | -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 14 -3.07613602e+01 6.86437194e+01 5.29170926e+01 | -3.07613602e+01 6.86437194e+01 5.29170926e+01 15 1.22068262e+02 -7.98625627e+01 1.12409343e+02 | 1.22068262e+02 -7.98625627e+01 1.12409343e+02 16 2.06918506e+01 6.43755541e+01 -8.23502897e+01 | 2.06918506e+01 6.43755541e+01 -8.23502897e+01 17 -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 | -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 18 -3.07613602e+01 6.86437194e+01 5.29170926e+01 | -3.07613602e+01 6.86437194e+01 5.29170926e+01 19 1.22068262e+02 -7.98625627e+01 1.12409343e+02 | 1.22068262e+02 -7.98625627e+01 1.12409343e+02 20 2.06918506e+01 6.43755541e+01 -8.23502897e+01 | 2.06918506e+01 6.43755541e+01 -8.23502897e+01 21 -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 | -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 22 -3.07613602e+01 6.86437194e+01 5.29170926e+01 | -3.07613602e+01 6.86437194e+01 5.29170926e+01 23 1.22068262e+02 -7.98625627e+01 1.12409343e+02 | 1.22068262e+02 -7.98625627e+01 1.12409343e+02 24 2.06918506e+01 6.43755541e+01 -8.23502897e+01 | 2.06918506e+01 6.43755541e+01 -8.23502897e+01 25 -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 | -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 26 -3.07613602e+01 6.86437194e+01 5.29170926e+01 | -3.07613602e+01 6.86437194e+01 5.29170926e+01 27 1.22068262e+02 -7.98625627e+01 1.12409343e+02 | 1.22068262e+02 -7.98625627e+01 1.12409343e+02 28 2.06918506e+01 6.43755541e+01 -8.23502897e+01 | 2.06918506e+01 6.43755541e+01 -8.23502897e+01 29 -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 | -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 30 -3.07613602e+01 6.86437194e+01 5.29170926e+01 | -3.07613602e+01 6.86437194e+01 5.29170926e+01 31 1.22068262e+02 -7.98625627e+01 1.12409343e+02 | 1.22068262e+02 -7.98625627e+01 1.12409343e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TTF (Configuration in file "config-Te-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2080.7625497643194 2^p V(r_1,...,r_N) = 2080.762549764319 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.20519605e+01 7.26274567e+01 -2.14484381e+02 | 3.20519605e+01 7.26274567e+01 -2.14484381e+02 1 -6.32064486e+00 -6.77107154e+01 -2.12878376e+02 | -6.32064486e+00 -6.77107154e+01 -2.12878376e+02 2 -1.70035204e+01 2.93968277e+01 2.30098709e+02 | -1.70035204e+01 2.93968277e+01 2.30098709e+02 3 -8.72779525e+00 -3.43135690e+01 1.97264048e+02 | -8.72779525e+00 -3.43135690e+01 1.97264048e+02 4 3.20519605e+01 7.26274567e+01 -2.14484381e+02 | 3.20519605e+01 7.26274567e+01 -2.14484381e+02 5 -6.32064486e+00 -6.77107154e+01 -2.12878376e+02 | -6.32064486e+00 -6.77107154e+01 -2.12878376e+02 6 -1.70035204e+01 2.93968277e+01 2.30098709e+02 | -1.70035204e+01 2.93968277e+01 2.30098709e+02 7 -8.72779525e+00 -3.43135690e+01 1.97264048e+02 | -8.72779525e+00 -3.43135690e+01 1.97264048e+02 8 3.20519605e+01 7.26274567e+01 -2.14484381e+02 | 3.20519605e+01 7.26274567e+01 -2.14484381e+02 9 -6.32064486e+00 -6.77107154e+01 -2.12878376e+02 | -6.32064486e+00 -6.77107154e+01 -2.12878376e+02 10 -1.70035204e+01 2.93968277e+01 2.30098709e+02 | -1.70035204e+01 2.93968277e+01 2.30098709e+02 11 -8.72779525e+00 -3.43135690e+01 1.97264048e+02 | -8.72779525e+00 -3.43135690e+01 1.97264048e+02 12 3.20519605e+01 7.26274567e+01 -2.14484381e+02 | 3.20519605e+01 7.26274567e+01 -2.14484381e+02 13 -6.32064486e+00 -6.77107154e+01 -2.12878376e+02 | -6.32064486e+00 -6.77107154e+01 -2.12878376e+02 14 -1.70035204e+01 2.93968277e+01 2.30098709e+02 | -1.70035204e+01 2.93968277e+01 2.30098709e+02 15 -8.72779525e+00 -3.43135690e+01 1.97264048e+02 | -8.72779525e+00 -3.43135690e+01 1.97264048e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TFT (Configuration in file "config-Te-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2112.772648657691 2^p V(r_1,...,r_N) = 2112.7726486576885 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.18805678e+01 -2.10095422e+02 -6.39560159e+01 | -4.18805678e+01 -2.10095422e+02 -6.39560159e+01 1 3.16831375e+01 2.16605686e+02 2.74906284e+01 | 3.16831375e+01 2.16605686e+02 2.74906284e+01 2 3.78645723e+01 -2.01559649e+02 5.02736683e+01 | 3.78645723e+01 -2.01559649e+02 5.02736683e+01 3 -2.76671420e+01 1.95049384e+02 -1.38082808e+01 | -2.76671420e+01 1.95049384e+02 -1.38082808e+01 4 -4.18805678e+01 -2.10095422e+02 -6.39560159e+01 | -4.18805678e+01 -2.10095422e+02 -6.39560159e+01 5 3.16831375e+01 2.16605686e+02 2.74906284e+01 | 3.16831375e+01 2.16605686e+02 2.74906284e+01 6 3.78645723e+01 -2.01559649e+02 5.02736683e+01 | 3.78645723e+01 -2.01559649e+02 5.02736683e+01 7 -2.76671420e+01 1.95049384e+02 -1.38082808e+01 | -2.76671420e+01 1.95049384e+02 -1.38082808e+01 8 -4.18805678e+01 -2.10095422e+02 -6.39560159e+01 | -4.18805678e+01 -2.10095422e+02 -6.39560159e+01 9 3.16831375e+01 2.16605686e+02 2.74906284e+01 | 3.16831375e+01 2.16605686e+02 2.74906284e+01 10 3.78645723e+01 -2.01559649e+02 5.02736683e+01 | 3.78645723e+01 -2.01559649e+02 5.02736683e+01 11 -2.76671420e+01 1.95049384e+02 -1.38082808e+01 | -2.76671420e+01 1.95049384e+02 -1.38082808e+01 12 -4.18805678e+01 -2.10095422e+02 -6.39560159e+01 | -4.18805678e+01 -2.10095422e+02 -6.39560159e+01 13 3.16831375e+01 2.16605686e+02 2.74906284e+01 | 3.16831375e+01 2.16605686e+02 2.74906284e+01 14 3.78645723e+01 -2.01559649e+02 5.02736683e+01 | 3.78645723e+01 -2.01559649e+02 5.02736683e+01 15 -2.76671420e+01 1.95049384e+02 -1.38082808e+01 | -2.76671420e+01 1.95049384e+02 -1.38082808e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TFF (Configuration in file "config-Te-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 460.57844818598636 2^p V(r_1,...,r_N) = 460.5784481859858 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.33749585e+01 -1.05246764e+02 -1.08350906e+02 | 3.33749585e+01 -1.05246764e+02 -1.08350906e+02 1 -5.45552497e+01 1.17575259e+02 -1.33039705e+02 | -5.45552497e+01 1.17575259e+02 -1.33039705e+02 2 -2.47233077e+01 -1.12049843e+02 1.14193951e+02 | -2.47233077e+01 -1.12049843e+02 1.14193951e+02 3 4.59035990e+01 9.97213477e+01 1.27196659e+02 | 4.59035990e+01 9.97213477e+01 1.27196659e+02 4 3.33749585e+01 -1.05246764e+02 -1.08350906e+02 | 3.33749585e+01 -1.05246764e+02 -1.08350906e+02 5 -5.45552497e+01 1.17575259e+02 -1.33039705e+02 | -5.45552497e+01 1.17575259e+02 -1.33039705e+02 6 -2.47233077e+01 -1.12049843e+02 1.14193951e+02 | -2.47233077e+01 -1.12049843e+02 1.14193951e+02 7 4.59035990e+01 9.97213477e+01 1.27196659e+02 | 4.59035990e+01 9.97213477e+01 1.27196659e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FTT (Configuration in file "config-Te-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2235.5030997715653 2^p V(r_1,...,r_N) = 2235.503099771579 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.32208168e+02 2.03357541e+01 8.65087394e+01 | -2.32208168e+02 2.03357541e+01 8.65087394e+01 1 2.29715645e+02 -3.57685688e+01 -4.78760041e+01 | 2.29715645e+02 -3.57685688e+01 -4.78760041e+01 2 2.33517786e+02 1.94152032e+01 -2.84962242e+01 | 2.33517786e+02 1.94152032e+01 -2.84962242e+01 3 -2.31025263e+02 -3.98238848e+00 -1.01365111e+01 | -2.31025263e+02 -3.98238848e+00 -1.01365111e+01 4 -2.32208168e+02 2.03357541e+01 8.65087394e+01 | -2.32208168e+02 2.03357541e+01 8.65087394e+01 5 2.29715645e+02 -3.57685688e+01 -4.78760041e+01 | 2.29715645e+02 -3.57685688e+01 -4.78760041e+01 6 2.33517786e+02 1.94152032e+01 -2.84962242e+01 | 2.33517786e+02 1.94152032e+01 -2.84962242e+01 7 -2.31025263e+02 -3.98238848e+00 -1.01365111e+01 | -2.31025263e+02 -3.98238848e+00 -1.01365111e+01 8 -2.32208168e+02 2.03357541e+01 8.65087394e+01 | -2.32208168e+02 2.03357541e+01 8.65087394e+01 9 2.29715645e+02 -3.57685688e+01 -4.78760041e+01 | 2.29715645e+02 -3.57685688e+01 -4.78760041e+01 10 2.33517786e+02 1.94152032e+01 -2.84962242e+01 | 2.33517786e+02 1.94152032e+01 -2.84962242e+01 11 -2.31025263e+02 -3.98238848e+00 -1.01365111e+01 | -2.31025263e+02 -3.98238848e+00 -1.01365111e+01 12 -2.32208168e+02 2.03357541e+01 8.65087394e+01 | -2.32208168e+02 2.03357541e+01 8.65087394e+01 13 2.29715645e+02 -3.57685688e+01 -4.78760041e+01 | 2.29715645e+02 -3.57685688e+01 -4.78760041e+01 14 2.33517786e+02 1.94152032e+01 -2.84962242e+01 | 2.33517786e+02 1.94152032e+01 -2.84962242e+01 15 -2.31025263e+02 -3.98238848e+00 -1.01365111e+01 | -2.31025263e+02 -3.98238848e+00 -1.01365111e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FTF (Configuration in file "config-Te-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 675.5177579998273 2^p V(r_1,...,r_N) = 675.5177579998276 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.61587342e+02 6.35691849e+01 -1.54281563e+02 | -1.61587342e+02 6.35691849e+01 -1.54281563e+02 1 2.11751052e+02 -4.51819222e+01 -1.49840729e+02 | 2.11751052e+02 -4.51819222e+01 -1.49840729e+02 2 1.44367624e+02 -3.42158268e+01 1.51812996e+02 | 1.44367624e+02 -3.42158268e+01 1.51812996e+02 3 -1.94531334e+02 1.58285641e+01 1.52309297e+02 | -1.94531334e+02 1.58285641e+01 1.52309297e+02 4 -1.61587342e+02 6.35691849e+01 -1.54281563e+02 | -1.61587342e+02 6.35691849e+01 -1.54281563e+02 5 2.11751052e+02 -4.51819222e+01 -1.49840729e+02 | 2.11751052e+02 -4.51819222e+01 -1.49840729e+02 6 1.44367624e+02 -3.42158268e+01 1.51812996e+02 | 1.44367624e+02 -3.42158268e+01 1.51812996e+02 7 -1.94531334e+02 1.58285641e+01 1.52309297e+02 | -1.94531334e+02 1.58285641e+01 1.52309297e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FFT (Configuration in file "config-Te-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 757.2833744861787 2^p V(r_1,...,r_N) = 757.283374486178 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.76656504e+02 -1.75608199e+02 7.46716746e+01 | -1.76656504e+02 -1.75608199e+02 7.46716746e+01 1 1.45710874e+02 1.77931558e+02 -3.94520113e+00 | 1.45710874e+02 1.77931558e+02 -3.94520113e+00 2 2.43311559e+02 -2.00792810e+02 -5.36001485e+01 | 2.43311559e+02 -2.00792810e+02 -5.36001485e+01 3 -2.12365929e+02 1.98469451e+02 -1.71263250e+01 | -2.12365929e+02 1.98469451e+02 -1.71263250e+01 4 -1.76656504e+02 -1.75608199e+02 7.46716746e+01 | -1.76656504e+02 -1.75608199e+02 7.46716746e+01 5 1.45710874e+02 1.77931558e+02 -3.94520113e+00 | 1.45710874e+02 1.77931558e+02 -3.94520113e+00 6 2.43311559e+02 -2.00792810e+02 -5.36001485e+01 | 2.43311559e+02 -2.00792810e+02 -5.36001485e+01 7 -2.12365929e+02 1.98469451e+02 -1.71263250e+01 | -2.12365929e+02 1.98469451e+02 -1.71263250e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTT (Configuration in file "config-Zn-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 911.1502298270261 2^p V(r_1,...,r_N) = 911.15022982703 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.39259331e+01 -1.79482783e+00 1.01755164e+01 | -2.39259331e+01 -1.79482783e+00 1.01755164e+01 1 3.31998195e+01 -4.12784899e+00 1.79848716e+01 | 3.31998195e+01 -4.12784899e+00 1.79848716e+01 2 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 | 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 3 -4.49848741e+01 1.53923381e+01 -1.51440862e+01 | -4.49848741e+01 1.53923381e+01 -1.51440862e+01 4 -2.39259331e+01 -1.79482783e+00 1.01755164e+01 | -2.39259331e+01 -1.79482783e+00 1.01755164e+01 5 3.31998195e+01 -4.12784899e+00 1.79848716e+01 | 3.31998195e+01 -4.12784899e+00 1.79848716e+01 6 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 | 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 7 -4.49848741e+01 1.53923381e+01 -1.51440862e+01 | -4.49848741e+01 1.53923381e+01 -1.51440862e+01 8 -2.39259331e+01 -1.79482783e+00 1.01755164e+01 | -2.39259331e+01 -1.79482783e+00 1.01755164e+01 9 3.31998195e+01 -4.12784899e+00 1.79848716e+01 | 3.31998195e+01 -4.12784899e+00 1.79848716e+01 10 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 | 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 11 -4.49848741e+01 1.53923381e+01 -1.51440862e+01 | -4.49848741e+01 1.53923381e+01 -1.51440862e+01 12 -2.39259331e+01 -1.79482783e+00 1.01755164e+01 | -2.39259331e+01 -1.79482783e+00 1.01755164e+01 13 3.31998195e+01 -4.12784899e+00 1.79848716e+01 | 3.31998195e+01 -4.12784899e+00 1.79848716e+01 14 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 | 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 15 -4.49848741e+01 1.53923381e+01 -1.51440862e+01 | -4.49848741e+01 1.53923381e+01 -1.51440862e+01 16 -2.39259331e+01 -1.79482783e+00 1.01755164e+01 | -2.39259331e+01 -1.79482783e+00 1.01755164e+01 17 3.31998195e+01 -4.12784899e+00 1.79848716e+01 | 3.31998195e+01 -4.12784899e+00 1.79848716e+01 18 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 | 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 19 -4.49848741e+01 1.53923381e+01 -1.51440862e+01 | -4.49848741e+01 1.53923381e+01 -1.51440862e+01 20 -2.39259331e+01 -1.79482783e+00 1.01755164e+01 | -2.39259331e+01 -1.79482783e+00 1.01755164e+01 21 3.31998195e+01 -4.12784899e+00 1.79848716e+01 | 3.31998195e+01 -4.12784899e+00 1.79848716e+01 22 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 | 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 23 -4.49848741e+01 1.53923381e+01 -1.51440862e+01 | -4.49848741e+01 1.53923381e+01 -1.51440862e+01 24 -2.39259331e+01 -1.79482783e+00 1.01755164e+01 | -2.39259331e+01 -1.79482783e+00 1.01755164e+01 25 3.31998195e+01 -4.12784899e+00 1.79848716e+01 | 3.31998195e+01 -4.12784899e+00 1.79848716e+01 26 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 | 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 27 -4.49848741e+01 1.53923381e+01 -1.51440862e+01 | -4.49848741e+01 1.53923381e+01 -1.51440862e+01 28 -2.39259331e+01 -1.79482783e+00 1.01755164e+01 | -2.39259331e+01 -1.79482783e+00 1.01755164e+01 29 3.31998195e+01 -4.12784899e+00 1.79848716e+01 | 3.31998195e+01 -4.12784899e+00 1.79848716e+01 30 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 | 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 31 -4.49848741e+01 1.53923381e+01 -1.51440862e+01 | -4.49848741e+01 1.53923381e+01 -1.51440862e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTF (Configuration in file "config-Zn-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 363.01046140189345 2^p V(r_1,...,r_N) = 363.0104614018927 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.77725374e+00 -2.63684107e+01 -5.30211531e+01 | -3.77725374e+00 -2.63684107e+01 -5.30211531e+01 1 -4.17604811e+00 1.68357172e+01 -5.27734975e+01 | -4.17604811e+00 1.68357172e+01 -5.27734975e+01 2 2.20379438e+01 1.58841673e+00 5.20773131e+01 | 2.20379438e+01 1.58841673e+00 5.20773131e+01 3 -1.40846420e+01 7.94427676e+00 5.37173375e+01 | -1.40846420e+01 7.94427676e+00 5.37173375e+01 4 -3.77725374e+00 -2.63684107e+01 -5.30211531e+01 | -3.77725374e+00 -2.63684107e+01 -5.30211531e+01 5 -4.17604811e+00 1.68357172e+01 -5.27734975e+01 | -4.17604811e+00 1.68357172e+01 -5.27734975e+01 6 2.20379438e+01 1.58841673e+00 5.20773131e+01 | 2.20379438e+01 1.58841673e+00 5.20773131e+01 7 -1.40846420e+01 7.94427676e+00 5.37173375e+01 | -1.40846420e+01 7.94427676e+00 5.37173375e+01 8 -3.77725374e+00 -2.63684107e+01 -5.30211531e+01 | -3.77725374e+00 -2.63684107e+01 -5.30211531e+01 9 -4.17604811e+00 1.68357172e+01 -5.27734975e+01 | -4.17604811e+00 1.68357172e+01 -5.27734975e+01 10 2.20379438e+01 1.58841673e+00 5.20773131e+01 | 2.20379438e+01 1.58841673e+00 5.20773131e+01 11 -1.40846420e+01 7.94427676e+00 5.37173375e+01 | -1.40846420e+01 7.94427676e+00 5.37173375e+01 12 -3.77725374e+00 -2.63684107e+01 -5.30211531e+01 | -3.77725374e+00 -2.63684107e+01 -5.30211531e+01 13 -4.17604811e+00 1.68357172e+01 -5.27734975e+01 | -4.17604811e+00 1.68357172e+01 -5.27734975e+01 14 2.20379438e+01 1.58841673e+00 5.20773131e+01 | 2.20379438e+01 1.58841673e+00 5.20773131e+01 15 -1.40846420e+01 7.94427676e+00 5.37173375e+01 | -1.40846420e+01 7.94427676e+00 5.37173375e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFT (Configuration in file "config-Zn-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 202.2132451717002 2^p V(r_1,...,r_N) = 202.2132451717002 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.72085943e+00 -4.20480271e+01 -1.43473796e+01 | -6.72085943e+00 -4.20480271e+01 -1.43473796e+01 1 2.99512505e+00 3.81303472e+01 -7.22857445e+00 | 2.99512505e+00 3.81303472e+01 -7.22857445e+00 2 1.00922145e+01 -3.56944682e+01 1.32848121e+01 | 1.00922145e+01 -3.56944682e+01 1.32848121e+01 3 -6.36648012e+00 3.96121482e+01 8.29114196e+00 | -6.36648012e+00 3.96121482e+01 8.29114196e+00 4 -6.72085943e+00 -4.20480271e+01 -1.43473796e+01 | -6.72085943e+00 -4.20480271e+01 -1.43473796e+01 5 2.99512505e+00 3.81303472e+01 -7.22857445e+00 | 2.99512505e+00 3.81303472e+01 -7.22857445e+00 6 1.00922145e+01 -3.56944682e+01 1.32848121e+01 | 1.00922145e+01 -3.56944682e+01 1.32848121e+01 7 -6.36648012e+00 3.96121482e+01 8.29114196e+00 | -6.36648012e+00 3.96121482e+01 8.29114196e+00 8 -6.72085943e+00 -4.20480271e+01 -1.43473796e+01 | -6.72085943e+00 -4.20480271e+01 -1.43473796e+01 9 2.99512505e+00 3.81303472e+01 -7.22857445e+00 | 2.99512505e+00 3.81303472e+01 -7.22857445e+00 10 1.00922145e+01 -3.56944682e+01 1.32848121e+01 | 1.00922145e+01 -3.56944682e+01 1.32848121e+01 11 -6.36648012e+00 3.96121482e+01 8.29114196e+00 | -6.36648012e+00 3.96121482e+01 8.29114196e+00 12 -6.72085943e+00 -4.20480271e+01 -1.43473796e+01 | -6.72085943e+00 -4.20480271e+01 -1.43473796e+01 13 2.99512505e+00 3.81303472e+01 -7.22857445e+00 | 2.99512505e+00 3.81303472e+01 -7.22857445e+00 14 1.00922145e+01 -3.56944682e+01 1.32848121e+01 | 1.00922145e+01 -3.56944682e+01 1.32848121e+01 15 -6.36648012e+00 3.96121482e+01 8.29114196e+00 | -6.36648012e+00 3.96121482e+01 8.29114196e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFF (Configuration in file "config-Zn-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 49.860583528726906 2^p V(r_1,...,r_N) = 49.860583528726956 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.77061854e+00 -2.29354959e+01 -2.52641945e+01 | 4.77061854e+00 -2.29354959e+01 -2.52641945e+01 1 -4.05478945e+00 2.28166893e+01 -2.11795111e+01 | -4.05478945e+00 2.28166893e+01 -2.11795111e+01 2 -6.18676323e+00 -2.52778205e+01 2.05014867e+01 | -6.18676323e+00 -2.52778205e+01 2.05014867e+01 3 5.47093414e+00 2.53966271e+01 2.59422188e+01 | 5.47093414e+00 2.53966271e+01 2.59422188e+01 4 4.77061854e+00 -2.29354959e+01 -2.52641945e+01 | 4.77061854e+00 -2.29354959e+01 -2.52641945e+01 5 -4.05478945e+00 2.28166893e+01 -2.11795111e+01 | -4.05478945e+00 2.28166893e+01 -2.11795111e+01 6 -6.18676323e+00 -2.52778205e+01 2.05014867e+01 | -6.18676323e+00 -2.52778205e+01 2.05014867e+01 7 5.47093414e+00 2.53966271e+01 2.59422188e+01 | 5.47093414e+00 2.53966271e+01 2.59422188e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTT (Configuration in file "config-Zn-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 280.7209456005882 2^p V(r_1,...,r_N) = 280.720945600588 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.12490243e+01 -3.69306749e+01 -2.99283333e+01 | -4.12490243e+01 -3.69306749e+01 -2.99283333e+01 1 3.76642146e+01 1.38390281e+01 -1.42579286e+01 | 3.76642146e+01 1.38390281e+01 -1.42579286e+01 2 5.50523864e+01 -5.38080754e+00 1.12162525e+01 | 5.50523864e+01 -5.38080754e+00 1.12162525e+01 3 -5.14675766e+01 2.84724543e+01 3.29700095e+01 | -5.14675766e+01 2.84724543e+01 3.29700095e+01 4 -4.12490243e+01 -3.69306749e+01 -2.99283333e+01 | -4.12490243e+01 -3.69306749e+01 -2.99283333e+01 5 3.76642146e+01 1.38390281e+01 -1.42579286e+01 | 3.76642146e+01 1.38390281e+01 -1.42579286e+01 6 5.50523864e+01 -5.38080754e+00 1.12162525e+01 | 5.50523864e+01 -5.38080754e+00 1.12162525e+01 7 -5.14675766e+01 2.84724543e+01 3.29700095e+01 | -5.14675766e+01 2.84724543e+01 3.29700095e+01 8 -4.12490243e+01 -3.69306749e+01 -2.99283333e+01 | -4.12490243e+01 -3.69306749e+01 -2.99283333e+01 9 3.76642146e+01 1.38390281e+01 -1.42579286e+01 | 3.76642146e+01 1.38390281e+01 -1.42579286e+01 10 5.50523864e+01 -5.38080754e+00 1.12162525e+01 | 5.50523864e+01 -5.38080754e+00 1.12162525e+01 11 -5.14675766e+01 2.84724543e+01 3.29700095e+01 | -5.14675766e+01 2.84724543e+01 3.29700095e+01 12 -4.12490243e+01 -3.69306749e+01 -2.99283333e+01 | -4.12490243e+01 -3.69306749e+01 -2.99283333e+01 13 3.76642146e+01 1.38390281e+01 -1.42579286e+01 | 3.76642146e+01 1.38390281e+01 -1.42579286e+01 14 5.50523864e+01 -5.38080754e+00 1.12162525e+01 | 5.50523864e+01 -5.38080754e+00 1.12162525e+01 15 -5.14675766e+01 2.84724543e+01 3.29700095e+01 | -5.14675766e+01 2.84724543e+01 3.29700095e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTF (Configuration in file "config-Zn-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 79.86445845580988 2^p V(r_1,...,r_N) = 79.86445845580987 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.82904608e+01 -7.89684082e+00 -4.17302688e+01 | -2.82904608e+01 -7.89684082e+00 -4.17302688e+01 1 2.96252305e+01 5.02728543e+00 -2.26052136e+01 | 2.96252305e+01 5.02728543e+00 -2.26052136e+01 2 3.40360134e+01 -9.70011849e+00 3.59176920e+01 | 3.40360134e+01 -9.70011849e+00 3.59176920e+01 3 -3.53707830e+01 1.25696739e+01 2.84177904e+01 | -3.53707830e+01 1.25696739e+01 2.84177904e+01 4 -2.82904608e+01 -7.89684082e+00 -4.17302688e+01 | -2.82904608e+01 -7.89684082e+00 -4.17302688e+01 5 2.96252305e+01 5.02728543e+00 -2.26052136e+01 | 2.96252305e+01 5.02728543e+00 -2.26052136e+01 6 3.40360134e+01 -9.70011849e+00 3.59176920e+01 | 3.40360134e+01 -9.70011849e+00 3.59176920e+01 7 -3.53707830e+01 1.25696739e+01 2.84177904e+01 | -3.53707830e+01 1.25696739e+01 2.84177904e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FFT (Configuration in file "config-Zn-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 78.88418616497644 2^p V(r_1,...,r_N) = 78.88418616497638 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.79191051e+01 -3.41458845e+01 7.57084367e+00 | -2.79191051e+01 -3.41458845e+01 7.57084367e+00 1 2.80804925e+01 3.03774185e+01 4.97240317e+00 | 2.80804925e+01 3.03774185e+01 4.97240317e+00 2 3.51215813e+01 -3.05776619e+01 -3.99243297e+00 | 3.51215813e+01 -3.05776619e+01 -3.99243297e+00 3 -3.52829688e+01 3.43461278e+01 -8.55081387e+00 | -3.52829688e+01 3.43461278e+01 -8.55081387e+00 4 -2.79191051e+01 -3.41458845e+01 7.57084367e+00 | -2.79191051e+01 -3.41458845e+01 7.57084367e+00 5 2.80804925e+01 3.03774185e+01 4.97240317e+00 | 2.80804925e+01 3.03774185e+01 4.97240317e+00 6 3.51215813e+01 -3.05776619e+01 -3.99243297e+00 | 3.51215813e+01 -3.05776619e+01 -3.99243297e+00 7 -3.52829688e+01 3.43461278e+01 -8.55081387e+00 | -3.52829688e+01 3.43461278e+01 -8.55081387e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = TTT (Configuration in file "config-CdHgSSeTeZn-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20705.962806513453 2^p V(r_1,...,r_N) = 20705.96280651405 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 | -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 1 -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 | -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 2 -3.65545356e+01 -4.90583731e+01 1.06391980e+01 | -3.65545356e+01 -4.90583731e+01 1.06391980e+01 3 -4.82598569e+01 3.43600453e+01 1.78667397e+01 | -4.82598569e+01 3.43600453e+01 1.78667397e+01 4 5.84289063e+01 5.23757775e+01 -1.10856044e+02 | 5.84289063e+01 5.23757775e+01 -1.10856044e+02 5 -1.90601778e+01 2.60880921e+00 3.97541735e+01 | -1.90601778e+01 2.60880921e+00 3.97541735e+01 6 7.48807834e+01 -1.08119408e+01 7.33039934e+00 | 7.48807834e+01 -1.08119408e+01 7.33039934e+00 7 5.60467912e+01 5.85345914e+00 -2.95376081e+01 | 5.60467912e+01 5.85345914e+00 -2.95376081e+01 8 -1.97908442e+01 1.72352817e+01 2.70511493e+01 | -1.97908442e+01 1.72352817e+01 2.70511493e+01 9 -1.09417947e+02 6.27243552e+00 -7.07022567e+01 | -1.09417947e+02 6.27243552e+00 -7.07022567e+01 10 -8.47440322e+01 -2.54911830e+01 1.09018429e+02 | -8.47440322e+01 -2.54911830e+01 1.09018429e+02 11 -3.57832595e+01 -3.18834418e+01 1.28858304e+01 | -3.57832595e+01 -3.18834418e+01 1.28858304e+01 12 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 | 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 13 3.87256083e+01 2.54192910e+01 5.51866085e+00 | 3.87256083e+01 2.54192910e+01 5.51866085e+00 14 7.82564344e+01 -3.80315192e+01 3.15342956e+01 | 7.82564344e+01 -3.80315192e+01 3.15342956e+01 15 7.75362483e+01 1.60797829e+01 6.43100865e+01 | 7.75362483e+01 1.60797829e+01 6.43100865e+01 16 2.13269706e+01 3.41252662e+00 2.42705859e+01 | 2.13269706e+01 3.41252662e+00 2.42705859e+01 17 -1.81966790e+01 3.87716734e+01 8.89186832e+01 | -1.81966790e+01 3.87716734e+01 8.89186832e+01 18 -1.71617281e+01 1.62894823e+01 -2.20207119e+01 | -1.71617281e+01 1.62894823e+01 -2.20207119e+01 19 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 | 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 20 -3.74894458e+01 4.72901162e+01 -4.64431842e+01 | -3.74894458e+01 4.72901162e+01 -4.64431842e+01 21 -6.07583643e+00 4.18096070e+01 2.25747985e+00 | -6.07583643e+00 4.18096070e+01 2.25747985e+00 22 7.25631504e+01 2.00792981e+01 8.39828039e+01 | 7.25631504e+01 2.00792981e+01 8.39828039e+01 23 -1.55406435e+01 1.14252719e+01 1.47364713e-01 | -1.55406435e+01 1.14252719e+01 1.47364713e-01 24 -4.12262185e+01 9.11384651e+00 -8.40782361e+00 | -4.12262185e+01 9.11384651e+00 -8.40782361e+00 25 -6.93965103e+01 -3.66124586e+01 4.51903405e+01 | -6.93965103e+01 -3.66124586e+01 4.51903405e+01 26 -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 | -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 27 1.66960506e+01 8.37947375e+00 -3.31956725e+01 | 1.66960506e+01 8.37947375e+00 -3.31956725e+01 28 5.31497728e+01 4.55191560e+01 6.13245708e+01 | 5.31497728e+01 4.55191560e+01 6.13245708e+01 29 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 | 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 30 -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 | -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 31 8.97857331e+00 4.66476844e+00 -5.27508675e+01 | 8.97857331e+00 4.66476844e+00 -5.27508675e+01 32 -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 | -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 33 -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 | -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 34 -3.65545356e+01 -4.90583731e+01 1.06391980e+01 | -3.65545356e+01 -4.90583731e+01 1.06391980e+01 35 -4.82598569e+01 3.43600453e+01 1.78667397e+01 | -4.82598569e+01 3.43600453e+01 1.78667397e+01 36 5.84289063e+01 5.23757775e+01 -1.10856044e+02 | 5.84289063e+01 5.23757775e+01 -1.10856044e+02 37 -1.90601778e+01 2.60880921e+00 3.97541735e+01 | -1.90601778e+01 2.60880921e+00 3.97541735e+01 38 7.48807834e+01 -1.08119408e+01 7.33039934e+00 | 7.48807834e+01 -1.08119408e+01 7.33039934e+00 39 5.60467912e+01 5.85345914e+00 -2.95376081e+01 | 5.60467912e+01 5.85345914e+00 -2.95376081e+01 40 -1.97908442e+01 1.72352817e+01 2.70511493e+01 | -1.97908442e+01 1.72352817e+01 2.70511493e+01 41 -1.09417947e+02 6.27243552e+00 -7.07022567e+01 | -1.09417947e+02 6.27243552e+00 -7.07022567e+01 42 -8.47440322e+01 -2.54911830e+01 1.09018429e+02 | -8.47440322e+01 -2.54911830e+01 1.09018429e+02 43 -3.57832595e+01 -3.18834418e+01 1.28858304e+01 | -3.57832595e+01 -3.18834418e+01 1.28858304e+01 44 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 | 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 45 3.87256083e+01 2.54192910e+01 5.51866085e+00 | 3.87256083e+01 2.54192910e+01 5.51866085e+00 46 7.82564344e+01 -3.80315192e+01 3.15342956e+01 | 7.82564344e+01 -3.80315192e+01 3.15342956e+01 47 7.75362483e+01 1.60797829e+01 6.43100865e+01 | 7.75362483e+01 1.60797829e+01 6.43100865e+01 48 2.13269706e+01 3.41252662e+00 2.42705859e+01 | 2.13269706e+01 3.41252662e+00 2.42705859e+01 49 -1.81966790e+01 3.87716734e+01 8.89186832e+01 | -1.81966790e+01 3.87716734e+01 8.89186832e+01 50 -1.71617281e+01 1.62894823e+01 -2.20207119e+01 | -1.71617281e+01 1.62894823e+01 -2.20207119e+01 51 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 | 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 52 -3.74894458e+01 4.72901162e+01 -4.64431842e+01 | -3.74894458e+01 4.72901162e+01 -4.64431842e+01 53 -6.07583643e+00 4.18096070e+01 2.25747985e+00 | -6.07583643e+00 4.18096070e+01 2.25747985e+00 54 7.25631504e+01 2.00792981e+01 8.39828039e+01 | 7.25631504e+01 2.00792981e+01 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176 2.13269706e+01 3.41252662e+00 2.42705859e+01 | 2.13269706e+01 3.41252662e+00 2.42705859e+01 177 -1.81966790e+01 3.87716734e+01 8.89186832e+01 | -1.81966790e+01 3.87716734e+01 8.89186832e+01 178 -1.71617281e+01 1.62894823e+01 -2.20207119e+01 | -1.71617281e+01 1.62894823e+01 -2.20207119e+01 179 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 | 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 180 -3.74894458e+01 4.72901162e+01 -4.64431842e+01 | -3.74894458e+01 4.72901162e+01 -4.64431842e+01 181 -6.07583643e+00 4.18096070e+01 2.25747985e+00 | -6.07583643e+00 4.18096070e+01 2.25747985e+00 182 7.25631504e+01 2.00792981e+01 8.39828039e+01 | 7.25631504e+01 2.00792981e+01 8.39828039e+01 183 -1.55406435e+01 1.14252719e+01 1.47364713e-01 | -1.55406435e+01 1.14252719e+01 1.47364713e-01 184 -4.12262185e+01 9.11384651e+00 -8.40782361e+00 | -4.12262185e+01 9.11384651e+00 -8.40782361e+00 185 -6.93965103e+01 -3.66124586e+01 4.51903405e+01 | -6.93965103e+01 -3.66124586e+01 4.51903405e+01 186 -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 | -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 187 1.66960506e+01 8.37947375e+00 -3.31956725e+01 | 1.66960506e+01 8.37947375e+00 -3.31956725e+01 188 5.31497728e+01 4.55191560e+01 6.13245708e+01 | 5.31497728e+01 4.55191560e+01 6.13245708e+01 189 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 | 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 190 -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 | -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 191 8.97857331e+00 4.66476844e+00 -5.27508675e+01 | 8.97857331e+00 4.66476844e+00 -5.27508675e+01 192 -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 | -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 193 -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 | -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 194 -3.65545356e+01 -4.90583731e+01 1.06391980e+01 | -3.65545356e+01 -4.90583731e+01 1.06391980e+01 195 -4.82598569e+01 3.43600453e+01 1.78667397e+01 | -4.82598569e+01 3.43600453e+01 1.78667397e+01 196 5.84289063e+01 5.23757775e+01 -1.10856044e+02 | 5.84289063e+01 5.23757775e+01 -1.10856044e+02 197 -1.90601778e+01 2.60880921e+00 3.97541735e+01 | -1.90601778e+01 2.60880921e+00 3.97541735e+01 198 7.48807834e+01 -1.08119408e+01 7.33039934e+00 | 7.48807834e+01 -1.08119408e+01 7.33039934e+00 199 5.60467912e+01 5.85345914e+00 -2.95376081e+01 | 5.60467912e+01 5.85345914e+00 -2.95376081e+01 200 -1.97908442e+01 1.72352817e+01 2.70511493e+01 | -1.97908442e+01 1.72352817e+01 2.70511493e+01 201 -1.09417947e+02 6.27243552e+00 -7.07022567e+01 | -1.09417947e+02 6.27243552e+00 -7.07022567e+01 202 -8.47440322e+01 -2.54911830e+01 1.09018429e+02 | -8.47440322e+01 -2.54911830e+01 1.09018429e+02 203 -3.57832595e+01 -3.18834418e+01 1.28858304e+01 | -3.57832595e+01 -3.18834418e+01 1.28858304e+01 204 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 | 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 205 3.87256083e+01 2.54192910e+01 5.51866085e+00 | 3.87256083e+01 2.54192910e+01 5.51866085e+00 206 7.82564344e+01 -3.80315192e+01 3.15342956e+01 | 7.82564344e+01 -3.80315192e+01 3.15342956e+01 207 7.75362483e+01 1.60797829e+01 6.43100865e+01 | 7.75362483e+01 1.60797829e+01 6.43100865e+01 208 2.13269706e+01 3.41252662e+00 2.42705859e+01 | 2.13269706e+01 3.41252662e+00 2.42705859e+01 209 -1.81966790e+01 3.87716734e+01 8.89186832e+01 | -1.81966790e+01 3.87716734e+01 8.89186832e+01 210 -1.71617281e+01 1.62894823e+01 -2.20207119e+01 | -1.71617281e+01 1.62894823e+01 -2.20207119e+01 211 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 | 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 212 -3.74894458e+01 4.72901162e+01 -4.64431842e+01 | -3.74894458e+01 4.72901162e+01 -4.64431842e+01 213 -6.07583643e+00 4.18096070e+01 2.25747985e+00 | -6.07583643e+00 4.18096070e+01 2.25747985e+00 214 7.25631504e+01 2.00792981e+01 8.39828039e+01 | 7.25631504e+01 2.00792981e+01 8.39828039e+01 215 -1.55406435e+01 1.14252719e+01 1.47364713e-01 | -1.55406435e+01 1.14252719e+01 1.47364713e-01 216 -4.12262185e+01 9.11384651e+00 -8.40782361e+00 | -4.12262185e+01 9.11384651e+00 -8.40782361e+00 217 -6.93965103e+01 -3.66124586e+01 4.51903405e+01 | -6.93965103e+01 -3.66124586e+01 4.51903405e+01 218 -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 | -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 219 1.66960506e+01 8.37947375e+00 -3.31956725e+01 | 1.66960506e+01 8.37947375e+00 -3.31956725e+01 220 5.31497728e+01 4.55191560e+01 6.13245708e+01 | 5.31497728e+01 4.55191560e+01 6.13245708e+01 221 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 | 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 222 -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 | -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 223 8.97857331e+00 4.66476844e+00 -5.27508675e+01 | 8.97857331e+00 4.66476844e+00 -5.27508675e+01 224 -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 | -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 225 -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 | -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 226 -3.65545356e+01 -4.90583731e+01 1.06391980e+01 | -3.65545356e+01 -4.90583731e+01 1.06391980e+01 227 -4.82598569e+01 3.43600453e+01 1.78667397e+01 | -4.82598569e+01 3.43600453e+01 1.78667397e+01 228 5.84289063e+01 5.23757775e+01 -1.10856044e+02 | 5.84289063e+01 5.23757775e+01 -1.10856044e+02 229 -1.90601778e+01 2.60880921e+00 3.97541735e+01 | -1.90601778e+01 2.60880921e+00 3.97541735e+01 230 7.48807834e+01 -1.08119408e+01 7.33039934e+00 | 7.48807834e+01 -1.08119408e+01 7.33039934e+00 231 5.60467912e+01 5.85345914e+00 -2.95376081e+01 | 5.60467912e+01 5.85345914e+00 -2.95376081e+01 232 -1.97908442e+01 1.72352817e+01 2.70511493e+01 | -1.97908442e+01 1.72352817e+01 2.70511493e+01 233 -1.09417947e+02 6.27243552e+00 -7.07022567e+01 | -1.09417947e+02 6.27243552e+00 -7.07022567e+01 234 -8.47440322e+01 -2.54911830e+01 1.09018429e+02 | -8.47440322e+01 -2.54911830e+01 1.09018429e+02 235 -3.57832595e+01 -3.18834418e+01 1.28858304e+01 | -3.57832595e+01 -3.18834418e+01 1.28858304e+01 236 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 | 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 237 3.87256083e+01 2.54192910e+01 5.51866085e+00 | 3.87256083e+01 2.54192910e+01 5.51866085e+00 238 7.82564344e+01 -3.80315192e+01 3.15342956e+01 | 7.82564344e+01 -3.80315192e+01 3.15342956e+01 239 7.75362483e+01 1.60797829e+01 6.43100865e+01 | 7.75362483e+01 1.60797829e+01 6.43100865e+01 240 2.13269706e+01 3.41252662e+00 2.42705859e+01 | 2.13269706e+01 3.41252662e+00 2.42705859e+01 241 -1.81966790e+01 3.87716734e+01 8.89186832e+01 | -1.81966790e+01 3.87716734e+01 8.89186832e+01 242 -1.71617281e+01 1.62894823e+01 -2.20207119e+01 | -1.71617281e+01 1.62894823e+01 -2.20207119e+01 243 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 | 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 244 -3.74894458e+01 4.72901162e+01 -4.64431842e+01 | -3.74894458e+01 4.72901162e+01 -4.64431842e+01 245 -6.07583643e+00 4.18096070e+01 2.25747985e+00 | -6.07583643e+00 4.18096070e+01 2.25747985e+00 246 7.25631504e+01 2.00792981e+01 8.39828039e+01 | 7.25631504e+01 2.00792981e+01 8.39828039e+01 247 -1.55406435e+01 1.14252719e+01 1.47364713e-01 | -1.55406435e+01 1.14252719e+01 1.47364713e-01 248 -4.12262185e+01 9.11384651e+00 -8.40782361e+00 | -4.12262185e+01 9.11384651e+00 -8.40782361e+00 249 -6.93965103e+01 -3.66124586e+01 4.51903405e+01 | -6.93965103e+01 -3.66124586e+01 4.51903405e+01 250 -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 | -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 251 1.66960506e+01 8.37947375e+00 -3.31956725e+01 | 1.66960506e+01 8.37947375e+00 -3.31956725e+01 252 5.31497728e+01 4.55191560e+01 6.13245708e+01 | 5.31497728e+01 4.55191560e+01 6.13245708e+01 253 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 | 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 254 -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 | -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 255 8.97857331e+00 4.66476844e+00 -5.27508675e+01 | 8.97857331e+00 4.66476844e+00 -5.27508675e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = TTF (Configuration in file "config-CdHgSSeTeZn-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7746.289010910777 2^p V(r_1,...,r_N) = 7746.289010910931 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.64266127e+01 1.79325629e+01 -6.57807990e+01 | -2.64266127e+01 1.79325629e+01 -6.57807990e+01 1 -3.34353281e+01 -5.30685171e+01 -1.19534893e+02 | -3.34353281e+01 -5.30685171e+01 -1.19534893e+02 2 1.55279950e+01 -3.96770886e+01 -1.23297183e+01 | 1.55279950e+01 -3.96770886e+01 -1.23297183e+01 3 2.48275301e+01 4.31251027e+01 -4.96700161e+01 | 2.48275301e+01 4.31251027e+01 -4.96700161e+01 4 1.80557259e+01 -2.53520620e+01 -9.86793146e+01 | 1.80557259e+01 -2.53520620e+01 -9.86793146e+01 5 1.26102872e+00 -1.63857589e+01 -1.10572375e+02 | 1.26102872e+00 -1.63857589e+01 -1.10572375e+02 6 -5.04272482e+01 -8.31705560e+01 -7.30487362e+01 | -5.04272482e+01 -8.31705560e+01 -7.30487362e+01 7 2.30266549e+00 -5.64240535e+01 -2.00019319e+01 | 2.30266549e+00 -5.64240535e+01 -2.00019319e+01 8 -3.04145595e+01 1.84887521e+00 -1.01542398e+02 | -3.04145595e+01 1.84887521e+00 -1.01542398e+02 9 4.94379188e+00 1.55415108e+01 -1.14460151e+02 | 4.94379188e+00 1.55415108e+01 -1.14460151e+02 10 -7.11935616e+01 3.12280231e+01 4.34628052e+01 | -7.11935616e+01 3.12280231e+01 4.34628052e+01 11 -2.96387867e+01 2.36630194e+01 -2.15927771e+01 | -2.96387867e+01 2.36630194e+01 -2.15927771e+01 12 6.85873955e+01 6.32041066e+01 -1.64145782e+02 | 6.85873955e+01 6.32041066e+01 -1.64145782e+02 13 1.94656982e+01 2.34042321e+01 -9.12329086e+01 | 1.94656982e+01 2.34042321e+01 -9.12329086e+01 14 2.62644567e+01 5.64848229e+01 -5.55935935e+01 | 2.62644567e+01 5.64848229e+01 -5.55935935e+01 15 -4.40456605e+00 3.71951472e+01 -1.90715796e+01 | -4.40456605e+00 3.71951472e+01 -1.90715796e+01 16 4.55471430e+01 -3.25134038e+01 -5.19228358e+01 | 4.55471430e+01 -3.25134038e+01 -5.19228358e+01 17 4.10628521e+01 -1.64415768e+00 6.73261995e+01 | 4.10628521e+01 -1.64415768e+00 6.73261995e+01 18 2.26338843e+01 1.90281715e+01 6.39822720e+01 | 2.26338843e+01 1.90281715e+01 6.39822720e+01 19 5.94186897e+01 6.28091440e+01 1.50788446e+02 | 5.94186897e+01 6.28091440e+01 1.50788446e+02 20 -7.06854619e+01 -2.39556164e+01 1.86931532e+01 | -7.06854619e+01 -2.39556164e+01 1.86931532e+01 21 1.54911004e+01 -5.17270917e+00 3.94866389e+01 | 1.54911004e+01 -5.17270917e+00 3.94866389e+01 22 -4.33642313e+01 1.60579835e+00 1.66696914e+02 | -4.33642313e+01 1.60579835e+00 1.66696914e+02 23 -7.31311671e+01 4.22750855e-01 1.05327423e+02 | -7.31311671e+01 4.22750855e-01 1.05327423e+02 24 3.64554544e+01 4.84452314e+01 4.63711808e+01 | 3.64554544e+01 4.84452314e+01 4.63711808e+01 25 2.80321513e+01 -1.93118832e+01 3.92169897e+01 | 2.80321513e+01 -1.93118832e+01 3.92169897e+01 26 -1.40723349e+01 -1.59907153e+01 8.91152980e+01 | -1.40723349e+01 -1.59907153e+01 8.91152980e+01 27 3.50385401e+01 -4.81775992e+01 6.77931049e+01 | 3.50385401e+01 -4.81775992e+01 6.77931049e+01 28 -2.34544924e+01 8.41842539e+00 6.00472010e+01 | -2.34544924e+01 8.41842539e+00 6.00472010e+01 29 2.18498031e+01 -3.79334756e+01 1.44004798e+01 | 2.18498031e+01 -3.79334756e+01 1.44004798e+01 30 1.89633614e+01 -5.00348640e+00 8.97268765e+01 | 1.89633614e+01 -5.00348640e+00 8.97268765e+01 31 -3.50809168e+01 9.42415827e+00 1.06744826e+02 | -3.50809168e+01 9.42415827e+00 1.06744826e+02 32 -2.64266127e+01 1.79325629e+01 -6.57807990e+01 | -2.64266127e+01 1.79325629e+01 -6.57807990e+01 33 -3.34353281e+01 -5.30685171e+01 -1.19534893e+02 | -3.34353281e+01 -5.30685171e+01 -1.19534893e+02 34 1.55279950e+01 -3.96770886e+01 -1.23297183e+01 | 1.55279950e+01 -3.96770886e+01 -1.23297183e+01 35 2.48275301e+01 4.31251027e+01 -4.96700161e+01 | 2.48275301e+01 4.31251027e+01 -4.96700161e+01 36 1.80557259e+01 -2.53520620e+01 -9.86793146e+01 | 1.80557259e+01 -2.53520620e+01 -9.86793146e+01 37 1.26102872e+00 -1.63857589e+01 -1.10572375e+02 | 1.26102872e+00 -1.63857589e+01 -1.10572375e+02 38 -5.04272482e+01 -8.31705560e+01 -7.30487362e+01 | -5.04272482e+01 -8.31705560e+01 -7.30487362e+01 39 2.30266549e+00 -5.64240535e+01 -2.00019319e+01 | 2.30266549e+00 -5.64240535e+01 -2.00019319e+01 40 -3.04145595e+01 1.84887521e+00 -1.01542398e+02 | -3.04145595e+01 1.84887521e+00 -1.01542398e+02 41 4.94379188e+00 1.55415108e+01 -1.14460151e+02 | 4.94379188e+00 1.55415108e+01 -1.14460151e+02 42 -7.11935616e+01 3.12280231e+01 4.34628052e+01 | -7.11935616e+01 3.12280231e+01 4.34628052e+01 43 -2.96387867e+01 2.36630194e+01 -2.15927771e+01 | -2.96387867e+01 2.36630194e+01 -2.15927771e+01 44 6.85873955e+01 6.32041066e+01 -1.64145782e+02 | 6.85873955e+01 6.32041066e+01 -1.64145782e+02 45 1.94656982e+01 2.34042321e+01 -9.12329086e+01 | 1.94656982e+01 2.34042321e+01 -9.12329086e+01 46 2.62644567e+01 5.64848229e+01 -5.55935935e+01 | 2.62644567e+01 5.64848229e+01 -5.55935935e+01 47 -4.40456605e+00 3.71951472e+01 -1.90715796e+01 | -4.40456605e+00 3.71951472e+01 -1.90715796e+01 48 4.55471430e+01 -3.25134038e+01 -5.19228358e+01 | 4.55471430e+01 -3.25134038e+01 -5.19228358e+01 49 4.10628521e+01 -1.64415768e+00 6.73261995e+01 | 4.10628521e+01 -1.64415768e+00 6.73261995e+01 50 2.26338843e+01 1.90281715e+01 6.39822720e+01 | 2.26338843e+01 1.90281715e+01 6.39822720e+01 51 5.94186897e+01 6.28091440e+01 1.50788446e+02 | 5.94186897e+01 6.28091440e+01 1.50788446e+02 52 -7.06854619e+01 -2.39556164e+01 1.86931532e+01 | -7.06854619e+01 -2.39556164e+01 1.86931532e+01 53 1.54911004e+01 -5.17270917e+00 3.94866389e+01 | 1.54911004e+01 -5.17270917e+00 3.94866389e+01 54 -4.33642313e+01 1.60579835e+00 1.66696914e+02 | -4.33642313e+01 1.60579835e+00 1.66696914e+02 55 -7.31311671e+01 4.22750855e-01 1.05327423e+02 | -7.31311671e+01 4.22750855e-01 1.05327423e+02 56 3.64554544e+01 4.84452314e+01 4.63711808e+01 | 3.64554544e+01 4.84452314e+01 4.63711808e+01 57 2.80321513e+01 -1.93118832e+01 3.92169897e+01 | 2.80321513e+01 -1.93118832e+01 3.92169897e+01 58 -1.40723349e+01 -1.59907153e+01 8.91152980e+01 | -1.40723349e+01 -1.59907153e+01 8.91152980e+01 59 3.50385401e+01 -4.81775992e+01 6.77931049e+01 | 3.50385401e+01 -4.81775992e+01 6.77931049e+01 60 -2.34544924e+01 8.41842539e+00 6.00472010e+01 | -2.34544924e+01 8.41842539e+00 6.00472010e+01 61 2.18498031e+01 -3.79334756e+01 1.44004798e+01 | 2.18498031e+01 -3.79334756e+01 1.44004798e+01 62 1.89633614e+01 -5.00348640e+00 8.97268765e+01 | 1.89633614e+01 -5.00348640e+00 8.97268765e+01 63 -3.50809168e+01 9.42415827e+00 1.06744826e+02 | -3.50809168e+01 9.42415827e+00 1.06744826e+02 64 -2.64266127e+01 1.79325629e+01 -6.57807990e+01 | -2.64266127e+01 1.79325629e+01 -6.57807990e+01 65 -3.34353281e+01 -5.30685171e+01 -1.19534893e+02 | -3.34353281e+01 -5.30685171e+01 -1.19534893e+02 66 1.55279950e+01 -3.96770886e+01 -1.23297183e+01 | 1.55279950e+01 -3.96770886e+01 -1.23297183e+01 67 2.48275301e+01 4.31251027e+01 -4.96700161e+01 | 2.48275301e+01 4.31251027e+01 -4.96700161e+01 68 1.80557259e+01 -2.53520620e+01 -9.86793146e+01 | 1.80557259e+01 -2.53520620e+01 -9.86793146e+01 69 1.26102872e+00 -1.63857589e+01 -1.10572375e+02 | 1.26102872e+00 -1.63857589e+01 -1.10572375e+02 70 -5.04272482e+01 -8.31705560e+01 -7.30487362e+01 | -5.04272482e+01 -8.31705560e+01 -7.30487362e+01 71 2.30266549e+00 -5.64240535e+01 -2.00019319e+01 | 2.30266549e+00 -5.64240535e+01 -2.00019319e+01 72 -3.04145595e+01 1.84887521e+00 -1.01542398e+02 | -3.04145595e+01 1.84887521e+00 -1.01542398e+02 73 4.94379188e+00 1.55415108e+01 -1.14460151e+02 | 4.94379188e+00 1.55415108e+01 -1.14460151e+02 74 -7.11935616e+01 3.12280231e+01 4.34628052e+01 | -7.11935616e+01 3.12280231e+01 4.34628052e+01 75 -2.96387867e+01 2.36630194e+01 -2.15927771e+01 | -2.96387867e+01 2.36630194e+01 -2.15927771e+01 76 6.85873955e+01 6.32041066e+01 -1.64145782e+02 | 6.85873955e+01 6.32041066e+01 -1.64145782e+02 77 1.94656982e+01 2.34042321e+01 -9.12329086e+01 | 1.94656982e+01 2.34042321e+01 -9.12329086e+01 78 2.62644567e+01 5.64848229e+01 -5.55935935e+01 | 2.62644567e+01 5.64848229e+01 -5.55935935e+01 79 -4.40456605e+00 3.71951472e+01 -1.90715796e+01 | -4.40456605e+00 3.71951472e+01 -1.90715796e+01 80 4.55471430e+01 -3.25134038e+01 -5.19228358e+01 | 4.55471430e+01 -3.25134038e+01 -5.19228358e+01 81 4.10628521e+01 -1.64415768e+00 6.73261995e+01 | 4.10628521e+01 -1.64415768e+00 6.73261995e+01 82 2.26338843e+01 1.90281715e+01 6.39822720e+01 | 2.26338843e+01 1.90281715e+01 6.39822720e+01 83 5.94186897e+01 6.28091440e+01 1.50788446e+02 | 5.94186897e+01 6.28091440e+01 1.50788446e+02 84 -7.06854619e+01 -2.39556164e+01 1.86931532e+01 | -7.06854619e+01 -2.39556164e+01 1.86931532e+01 85 1.54911004e+01 -5.17270917e+00 3.94866389e+01 | 1.54911004e+01 -5.17270917e+00 3.94866389e+01 86 -4.33642313e+01 1.60579835e+00 1.66696914e+02 | -4.33642313e+01 1.60579835e+00 1.66696914e+02 87 -7.31311671e+01 4.22750855e-01 1.05327423e+02 | -7.31311671e+01 4.22750855e-01 1.05327423e+02 88 3.64554544e+01 4.84452314e+01 4.63711808e+01 | 3.64554544e+01 4.84452314e+01 4.63711808e+01 89 2.80321513e+01 -1.93118832e+01 3.92169897e+01 | 2.80321513e+01 -1.93118832e+01 3.92169897e+01 90 -1.40723349e+01 -1.59907153e+01 8.91152980e+01 | -1.40723349e+01 -1.59907153e+01 8.91152980e+01 91 3.50385401e+01 -4.81775992e+01 6.77931049e+01 | 3.50385401e+01 -4.81775992e+01 6.77931049e+01 92 -2.34544924e+01 8.41842539e+00 6.00472010e+01 | -2.34544924e+01 8.41842539e+00 6.00472010e+01 93 2.18498031e+01 -3.79334756e+01 1.44004798e+01 | 2.18498031e+01 -3.79334756e+01 1.44004798e+01 94 1.89633614e+01 -5.00348640e+00 8.97268765e+01 | 1.89633614e+01 -5.00348640e+00 8.97268765e+01 95 -3.50809168e+01 9.42415827e+00 1.06744826e+02 | -3.50809168e+01 9.42415827e+00 1.06744826e+02 96 -2.64266127e+01 1.79325629e+01 -6.57807990e+01 | -2.64266127e+01 1.79325629e+01 -6.57807990e+01 97 -3.34353281e+01 -5.30685171e+01 -1.19534893e+02 | -3.34353281e+01 -5.30685171e+01 -1.19534893e+02 98 1.55279950e+01 -3.96770886e+01 -1.23297183e+01 | 1.55279950e+01 -3.96770886e+01 -1.23297183e+01 99 2.48275301e+01 4.31251027e+01 -4.96700161e+01 | 2.48275301e+01 4.31251027e+01 -4.96700161e+01 100 1.80557259e+01 -2.53520620e+01 -9.86793146e+01 | 1.80557259e+01 -2.53520620e+01 -9.86793146e+01 101 1.26102872e+00 -1.63857589e+01 -1.10572375e+02 | 1.26102872e+00 -1.63857589e+01 -1.10572375e+02 102 -5.04272482e+01 -8.31705560e+01 -7.30487362e+01 | -5.04272482e+01 -8.31705560e+01 -7.30487362e+01 103 2.30266549e+00 -5.64240535e+01 -2.00019319e+01 | 2.30266549e+00 -5.64240535e+01 -2.00019319e+01 104 -3.04145595e+01 1.84887521e+00 -1.01542398e+02 | -3.04145595e+01 1.84887521e+00 -1.01542398e+02 105 4.94379188e+00 1.55415108e+01 -1.14460151e+02 | 4.94379188e+00 1.55415108e+01 -1.14460151e+02 106 -7.11935616e+01 3.12280231e+01 4.34628052e+01 | -7.11935616e+01 3.12280231e+01 4.34628052e+01 107 -2.96387867e+01 2.36630194e+01 -2.15927771e+01 | -2.96387867e+01 2.36630194e+01 -2.15927771e+01 108 6.85873955e+01 6.32041066e+01 -1.64145782e+02 | 6.85873955e+01 6.32041066e+01 -1.64145782e+02 109 1.94656982e+01 2.34042321e+01 -9.12329086e+01 | 1.94656982e+01 2.34042321e+01 -9.12329086e+01 110 2.62644567e+01 5.64848229e+01 -5.55935935e+01 | 2.62644567e+01 5.64848229e+01 -5.55935935e+01 111 -4.40456605e+00 3.71951472e+01 -1.90715796e+01 | -4.40456605e+00 3.71951472e+01 -1.90715796e+01 112 4.55471430e+01 -3.25134038e+01 -5.19228358e+01 | 4.55471430e+01 -3.25134038e+01 -5.19228358e+01 113 4.10628521e+01 -1.64415768e+00 6.73261995e+01 | 4.10628521e+01 -1.64415768e+00 6.73261995e+01 114 2.26338843e+01 1.90281715e+01 6.39822720e+01 | 2.26338843e+01 1.90281715e+01 6.39822720e+01 115 5.94186897e+01 6.28091440e+01 1.50788446e+02 | 5.94186897e+01 6.28091440e+01 1.50788446e+02 116 -7.06854619e+01 -2.39556164e+01 1.86931532e+01 | -7.06854619e+01 -2.39556164e+01 1.86931532e+01 117 1.54911004e+01 -5.17270917e+00 3.94866389e+01 | 1.54911004e+01 -5.17270917e+00 3.94866389e+01 118 -4.33642313e+01 1.60579835e+00 1.66696914e+02 | -4.33642313e+01 1.60579835e+00 1.66696914e+02 119 -7.31311671e+01 4.22750855e-01 1.05327423e+02 | -7.31311671e+01 4.22750855e-01 1.05327423e+02 120 3.64554544e+01 4.84452314e+01 4.63711808e+01 | 3.64554544e+01 4.84452314e+01 4.63711808e+01 121 2.80321513e+01 -1.93118832e+01 3.92169897e+01 | 2.80321513e+01 -1.93118832e+01 3.92169897e+01 122 -1.40723349e+01 -1.59907153e+01 8.91152980e+01 | -1.40723349e+01 -1.59907153e+01 8.91152980e+01 123 3.50385401e+01 -4.81775992e+01 6.77931049e+01 | 3.50385401e+01 -4.81775992e+01 6.77931049e+01 124 -2.34544924e+01 8.41842539e+00 6.00472010e+01 | -2.34544924e+01 8.41842539e+00 6.00472010e+01 125 2.18498031e+01 -3.79334756e+01 1.44004798e+01 | 2.18498031e+01 -3.79334756e+01 1.44004798e+01 126 1.89633614e+01 -5.00348640e+00 8.97268765e+01 | 1.89633614e+01 -5.00348640e+00 8.97268765e+01 127 -3.50809168e+01 9.42415827e+00 1.06744826e+02 | -3.50809168e+01 9.42415827e+00 1.06744826e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = TFT (Configuration in file "config-CdHgSSeTeZn-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7412.052768163889 2^p V(r_1,...,r_N) = 7412.052768163894 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.72871916e+01 -1.19056007e+02 1.58040697e+01 | 1.72871916e+01 -1.19056007e+02 1.58040697e+01 1 -2.57105402e+01 4.55499096e+01 -3.76456794e+01 | -2.57105402e+01 4.55499096e+01 -3.76456794e+01 2 -1.63000315e+01 -9.64871253e+01 2.10904552e+01 | -1.63000315e+01 -9.64871253e+01 2.10904552e+01 3 -4.62405438e+01 -1.98276466e+01 2.37000665e+01 | -4.62405438e+01 -1.98276466e+01 2.37000665e+01 4 3.29612937e+01 -1.73558582e+02 -1.66062521e+01 | 3.29612937e+01 -1.73558582e+02 -1.66062521e+01 5 -1.66332417e+01 2.59177046e+01 3.31061418e+00 | -1.66332417e+01 2.59177046e+01 3.31061418e+00 6 4.58374207e+01 -1.17845192e+02 5.25536888e+01 | 4.58374207e+01 -1.17845192e+02 5.25536888e+01 7 4.88663237e+01 -1.30812696e+01 -6.04350564e+00 | 4.88663237e+01 -1.30812696e+01 -6.04350564e+00 8 -5.64153652e-01 2.02054141e+00 3.10868094e+01 | -5.64153652e-01 2.02054141e+00 3.10868094e+01 9 -9.70947278e-01 5.20197074e+01 -1.43779269e+01 | -9.70947278e-01 5.20197074e+01 -1.43779269e+01 10 2.70968175e+01 6.58220837e+01 -7.89421829e+01 | 2.70968175e+01 6.58220837e+01 -7.89421829e+01 11 -7.71718633e+00 9.30276284e+01 -3.29046644e+01 | -7.71718633e+00 9.30276284e+01 -3.29046644e+01 12 6.14494577e+00 4.58428932e+01 -1.90739075e+01 | 6.14494577e+00 4.58428932e+01 -1.90739075e+01 13 -1.12488309e+01 5.20559735e+01 -4.83989424e+00 | -1.12488309e+01 5.20559735e+01 -4.83989424e+00 14 1.68840284e+01 4.08063067e+01 -2.66210079e+01 | 1.68840284e+01 4.08063067e+01 -2.66210079e+01 15 2.33947684e+01 9.24356829e+01 -3.30864901e+01 | 2.33947684e+01 9.24356829e+01 -3.30864901e+01 16 -1.25266657e+01 -9.43938428e+01 2.14452122e+01 | -1.25266657e+01 -9.43938428e+01 2.14452122e+01 17 -3.08190358e+01 -2.55620287e+01 3.51620824e+01 | -3.08190358e+01 -2.55620287e+01 3.51620824e+01 18 9.98519616e+00 -7.26242976e+01 -5.27723928e+01 | 9.98519616e+00 -7.26242976e+01 -5.27723928e+01 19 2.61973958e+01 1.43670605e+01 -2.38064474e+01 | 2.61973958e+01 1.43670605e+01 -2.38064474e+01 20 3.56036378e+01 -1.27405516e+02 4.86219140e+01 | 3.56036378e+01 -1.27405516e+02 4.86219140e+01 21 -8.41591533e+00 -2.34587684e+01 -2.40437681e+01 | -8.41591533e+00 -2.34587684e+01 -2.40437681e+01 22 -1.94938807e+01 -1.13361507e+02 -2.77165061e+01 | -1.94938807e+01 -1.13361507e+02 -2.77165061e+01 23 -2.26631711e+01 -3.61786291e+00 -2.92483091e+01 | -2.26631711e+01 -3.61786291e+00 -2.92483091e+01 24 -9.68181996e+01 3.81792265e+01 4.38516990e+01 | -9.68181996e+01 3.81792265e+01 4.38516990e+01 25 1.43592760e+00 1.09110057e+02 -8.79687269e+00 | 1.43592760e+00 1.09110057e+02 -8.79687269e+00 26 4.18142713e+01 -1.60483272e+01 4.39965637e+01 | 4.18142713e+01 -1.60483272e+01 4.39965637e+01 27 -2.72222031e+01 1.00635226e+02 1.54072497e+01 | -2.72222031e+01 1.00635226e+02 1.54072497e+01 28 5.04466843e+00 4.82527070e+01 3.67827739e+01 | 5.04466843e+00 4.82527070e+01 3.67827739e+01 29 1.29419095e+01 8.00492828e+01 1.27937402e+01 | 1.29419095e+01 8.00492828e+01 1.27937402e+01 30 -3.45991197e+01 4.19395701e+01 1.62941716e+01 | -3.45991197e+01 4.19395701e+01 1.62941716e+01 31 2.64478701e+01 6.82964118e+01 1.46246970e+01 | 2.64478701e+01 6.82964118e+01 1.46246970e+01 32 1.72871916e+01 -1.19056007e+02 1.58040697e+01 | 1.72871916e+01 -1.19056007e+02 1.58040697e+01 33 -2.57105402e+01 4.55499096e+01 -3.76456794e+01 | -2.57105402e+01 4.55499096e+01 -3.76456794e+01 34 -1.63000315e+01 -9.64871253e+01 2.10904552e+01 | -1.63000315e+01 -9.64871253e+01 2.10904552e+01 35 -4.62405438e+01 -1.98276466e+01 2.37000665e+01 | -4.62405438e+01 -1.98276466e+01 2.37000665e+01 36 3.29612937e+01 -1.73558582e+02 -1.66062521e+01 | 3.29612937e+01 -1.73558582e+02 -1.66062521e+01 37 -1.66332417e+01 2.59177046e+01 3.31061418e+00 | -1.66332417e+01 2.59177046e+01 3.31061418e+00 38 4.58374207e+01 -1.17845192e+02 5.25536888e+01 | 4.58374207e+01 -1.17845192e+02 5.25536888e+01 39 4.88663237e+01 -1.30812696e+01 -6.04350564e+00 | 4.88663237e+01 -1.30812696e+01 -6.04350564e+00 40 -5.64153652e-01 2.02054141e+00 3.10868094e+01 | -5.64153652e-01 2.02054141e+00 3.10868094e+01 41 -9.70947278e-01 5.20197074e+01 -1.43779269e+01 | -9.70947278e-01 5.20197074e+01 -1.43779269e+01 42 2.70968175e+01 6.58220837e+01 -7.89421829e+01 | 2.70968175e+01 6.58220837e+01 -7.89421829e+01 43 -7.71718633e+00 9.30276284e+01 -3.29046644e+01 | -7.71718633e+00 9.30276284e+01 -3.29046644e+01 44 6.14494577e+00 4.58428932e+01 -1.90739075e+01 | 6.14494577e+00 4.58428932e+01 -1.90739075e+01 45 -1.12488309e+01 5.20559735e+01 -4.83989424e+00 | -1.12488309e+01 5.20559735e+01 -4.83989424e+00 46 1.68840284e+01 4.08063067e+01 -2.66210079e+01 | 1.68840284e+01 4.08063067e+01 -2.66210079e+01 47 2.33947684e+01 9.24356829e+01 -3.30864901e+01 | 2.33947684e+01 9.24356829e+01 -3.30864901e+01 48 -1.25266657e+01 -9.43938428e+01 2.14452122e+01 | -1.25266657e+01 -9.43938428e+01 2.14452122e+01 49 -3.08190358e+01 -2.55620287e+01 3.51620824e+01 | -3.08190358e+01 -2.55620287e+01 3.51620824e+01 50 9.98519616e+00 -7.26242976e+01 -5.27723928e+01 | 9.98519616e+00 -7.26242976e+01 -5.27723928e+01 51 2.61973958e+01 1.43670605e+01 -2.38064474e+01 | 2.61973958e+01 1.43670605e+01 -2.38064474e+01 52 3.56036378e+01 -1.27405516e+02 4.86219140e+01 | 3.56036378e+01 -1.27405516e+02 4.86219140e+01 53 -8.41591533e+00 -2.34587684e+01 -2.40437681e+01 | -8.41591533e+00 -2.34587684e+01 -2.40437681e+01 54 -1.94938807e+01 -1.13361507e+02 -2.77165061e+01 | -1.94938807e+01 -1.13361507e+02 -2.77165061e+01 55 -2.26631711e+01 -3.61786291e+00 -2.92483091e+01 | -2.26631711e+01 -3.61786291e+00 -2.92483091e+01 56 -9.68181996e+01 3.81792265e+01 4.38516990e+01 | -9.68181996e+01 3.81792265e+01 4.38516990e+01 57 1.43592760e+00 1.09110057e+02 -8.79687269e+00 | 1.43592760e+00 1.09110057e+02 -8.79687269e+00 58 4.18142713e+01 -1.60483272e+01 4.39965637e+01 | 4.18142713e+01 -1.60483272e+01 4.39965637e+01 59 -2.72222031e+01 1.00635226e+02 1.54072497e+01 | -2.72222031e+01 1.00635226e+02 1.54072497e+01 60 5.04466843e+00 4.82527070e+01 3.67827739e+01 | 5.04466843e+00 4.82527070e+01 3.67827739e+01 61 1.29419095e+01 8.00492828e+01 1.27937402e+01 | 1.29419095e+01 8.00492828e+01 1.27937402e+01 62 -3.45991197e+01 4.19395701e+01 1.62941716e+01 | -3.45991197e+01 4.19395701e+01 1.62941716e+01 63 2.64478701e+01 6.82964118e+01 1.46246970e+01 | 2.64478701e+01 6.82964118e+01 1.46246970e+01 64 1.72871916e+01 -1.19056007e+02 1.58040697e+01 | 1.72871916e+01 -1.19056007e+02 1.58040697e+01 65 -2.57105402e+01 4.55499096e+01 -3.76456794e+01 | -2.57105402e+01 4.55499096e+01 -3.76456794e+01 66 -1.63000315e+01 -9.64871253e+01 2.10904552e+01 | -1.63000315e+01 -9.64871253e+01 2.10904552e+01 67 -4.62405438e+01 -1.98276466e+01 2.37000665e+01 | -4.62405438e+01 -1.98276466e+01 2.37000665e+01 68 3.29612937e+01 -1.73558582e+02 -1.66062521e+01 | 3.29612937e+01 -1.73558582e+02 -1.66062521e+01 69 -1.66332417e+01 2.59177046e+01 3.31061418e+00 | -1.66332417e+01 2.59177046e+01 3.31061418e+00 70 4.58374207e+01 -1.17845192e+02 5.25536888e+01 | 4.58374207e+01 -1.17845192e+02 5.25536888e+01 71 4.88663237e+01 -1.30812696e+01 -6.04350564e+00 | 4.88663237e+01 -1.30812696e+01 -6.04350564e+00 72 -5.64153652e-01 2.02054141e+00 3.10868094e+01 | -5.64153652e-01 2.02054141e+00 3.10868094e+01 73 -9.70947278e-01 5.20197074e+01 -1.43779269e+01 | -9.70947278e-01 5.20197074e+01 -1.43779269e+01 74 2.70968175e+01 6.58220837e+01 -7.89421829e+01 | 2.70968175e+01 6.58220837e+01 -7.89421829e+01 75 -7.71718633e+00 9.30276284e+01 -3.29046644e+01 | -7.71718633e+00 9.30276284e+01 -3.29046644e+01 76 6.14494577e+00 4.58428932e+01 -1.90739075e+01 | 6.14494577e+00 4.58428932e+01 -1.90739075e+01 77 -1.12488309e+01 5.20559735e+01 -4.83989424e+00 | -1.12488309e+01 5.20559735e+01 -4.83989424e+00 78 1.68840284e+01 4.08063067e+01 -2.66210079e+01 | 1.68840284e+01 4.08063067e+01 -2.66210079e+01 79 2.33947684e+01 9.24356829e+01 -3.30864901e+01 | 2.33947684e+01 9.24356829e+01 -3.30864901e+01 80 -1.25266657e+01 -9.43938428e+01 2.14452122e+01 | -1.25266657e+01 -9.43938428e+01 2.14452122e+01 81 -3.08190358e+01 -2.55620287e+01 3.51620824e+01 | -3.08190358e+01 -2.55620287e+01 3.51620824e+01 82 9.98519616e+00 -7.26242976e+01 -5.27723928e+01 | 9.98519616e+00 -7.26242976e+01 -5.27723928e+01 83 2.61973958e+01 1.43670605e+01 -2.38064474e+01 | 2.61973958e+01 1.43670605e+01 -2.38064474e+01 84 3.56036378e+01 -1.27405516e+02 4.86219140e+01 | 3.56036378e+01 -1.27405516e+02 4.86219140e+01 85 -8.41591533e+00 -2.34587684e+01 -2.40437681e+01 | -8.41591533e+00 -2.34587684e+01 -2.40437681e+01 86 -1.94938807e+01 -1.13361507e+02 -2.77165061e+01 | -1.94938807e+01 -1.13361507e+02 -2.77165061e+01 87 -2.26631711e+01 -3.61786291e+00 -2.92483091e+01 | -2.26631711e+01 -3.61786291e+00 -2.92483091e+01 88 -9.68181996e+01 3.81792265e+01 4.38516990e+01 | -9.68181996e+01 3.81792265e+01 4.38516990e+01 89 1.43592760e+00 1.09110057e+02 -8.79687269e+00 | 1.43592760e+00 1.09110057e+02 -8.79687269e+00 90 4.18142713e+01 -1.60483272e+01 4.39965637e+01 | 4.18142713e+01 -1.60483272e+01 4.39965637e+01 91 -2.72222031e+01 1.00635226e+02 1.54072497e+01 | -2.72222031e+01 1.00635226e+02 1.54072497e+01 92 5.04466843e+00 4.82527070e+01 3.67827739e+01 | 5.04466843e+00 4.82527070e+01 3.67827739e+01 93 1.29419095e+01 8.00492828e+01 1.27937402e+01 | 1.29419095e+01 8.00492828e+01 1.27937402e+01 94 -3.45991197e+01 4.19395701e+01 1.62941716e+01 | -3.45991197e+01 4.19395701e+01 1.62941716e+01 95 2.64478701e+01 6.82964118e+01 1.46246970e+01 | 2.64478701e+01 6.82964118e+01 1.46246970e+01 96 1.72871916e+01 -1.19056007e+02 1.58040697e+01 | 1.72871916e+01 -1.19056007e+02 1.58040697e+01 97 -2.57105402e+01 4.55499096e+01 -3.76456794e+01 | -2.57105402e+01 4.55499096e+01 -3.76456794e+01 98 -1.63000315e+01 -9.64871253e+01 2.10904552e+01 | -1.63000315e+01 -9.64871253e+01 2.10904552e+01 99 -4.62405438e+01 -1.98276466e+01 2.37000665e+01 | -4.62405438e+01 -1.98276466e+01 2.37000665e+01 100 3.29612937e+01 -1.73558582e+02 -1.66062521e+01 | 3.29612937e+01 -1.73558582e+02 -1.66062521e+01 101 -1.66332417e+01 2.59177046e+01 3.31061418e+00 | -1.66332417e+01 2.59177046e+01 3.31061418e+00 102 4.58374207e+01 -1.17845192e+02 5.25536888e+01 | 4.58374207e+01 -1.17845192e+02 5.25536888e+01 103 4.88663237e+01 -1.30812696e+01 -6.04350564e+00 | 4.88663237e+01 -1.30812696e+01 -6.04350564e+00 104 -5.64153652e-01 2.02054141e+00 3.10868094e+01 | -5.64153652e-01 2.02054141e+00 3.10868094e+01 105 -9.70947278e-01 5.20197074e+01 -1.43779269e+01 | -9.70947278e-01 5.20197074e+01 -1.43779269e+01 106 2.70968175e+01 6.58220837e+01 -7.89421829e+01 | 2.70968175e+01 6.58220837e+01 -7.89421829e+01 107 -7.71718633e+00 9.30276284e+01 -3.29046644e+01 | -7.71718633e+00 9.30276284e+01 -3.29046644e+01 108 6.14494577e+00 4.58428932e+01 -1.90739075e+01 | 6.14494577e+00 4.58428932e+01 -1.90739075e+01 109 -1.12488309e+01 5.20559735e+01 -4.83989424e+00 | -1.12488309e+01 5.20559735e+01 -4.83989424e+00 110 1.68840284e+01 4.08063067e+01 -2.66210079e+01 | 1.68840284e+01 4.08063067e+01 -2.66210079e+01 111 2.33947684e+01 9.24356829e+01 -3.30864901e+01 | 2.33947684e+01 9.24356829e+01 -3.30864901e+01 112 -1.25266657e+01 -9.43938428e+01 2.14452122e+01 | -1.25266657e+01 -9.43938428e+01 2.14452122e+01 113 -3.08190358e+01 -2.55620287e+01 3.51620824e+01 | -3.08190358e+01 -2.55620287e+01 3.51620824e+01 114 9.98519616e+00 -7.26242976e+01 -5.27723928e+01 | 9.98519616e+00 -7.26242976e+01 -5.27723928e+01 115 2.61973958e+01 1.43670605e+01 -2.38064474e+01 | 2.61973958e+01 1.43670605e+01 -2.38064474e+01 116 3.56036378e+01 -1.27405516e+02 4.86219140e+01 | 3.56036378e+01 -1.27405516e+02 4.86219140e+01 117 -8.41591533e+00 -2.34587684e+01 -2.40437681e+01 | -8.41591533e+00 -2.34587684e+01 -2.40437681e+01 118 -1.94938807e+01 -1.13361507e+02 -2.77165061e+01 | -1.94938807e+01 -1.13361507e+02 -2.77165061e+01 119 -2.26631711e+01 -3.61786291e+00 -2.92483091e+01 | -2.26631711e+01 -3.61786291e+00 -2.92483091e+01 120 -9.68181996e+01 3.81792265e+01 4.38516990e+01 | -9.68181996e+01 3.81792265e+01 4.38516990e+01 121 1.43592760e+00 1.09110057e+02 -8.79687269e+00 | 1.43592760e+00 1.09110057e+02 -8.79687269e+00 122 4.18142713e+01 -1.60483272e+01 4.39965637e+01 | 4.18142713e+01 -1.60483272e+01 4.39965637e+01 123 -2.72222031e+01 1.00635226e+02 1.54072497e+01 | -2.72222031e+01 1.00635226e+02 1.54072497e+01 124 5.04466843e+00 4.82527070e+01 3.67827739e+01 | 5.04466843e+00 4.82527070e+01 3.67827739e+01 125 1.29419095e+01 8.00492828e+01 1.27937402e+01 | 1.29419095e+01 8.00492828e+01 1.27937402e+01 126 -3.45991197e+01 4.19395701e+01 1.62941716e+01 | -3.45991197e+01 4.19395701e+01 1.62941716e+01 127 2.64478701e+01 6.82964118e+01 1.46246970e+01 | 2.64478701e+01 6.82964118e+01 1.46246970e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = TFF (Configuration in file "config-CdHgSSeTeZn-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3328.052736659565 2^p V(r_1,...,r_N) = 3328.0527366595597 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.56894245e+00 -3.79749268e+01 -4.10273557e+01 | -8.56894245e+00 -3.79749268e+01 -4.10273557e+01 1 -6.32647596e+01 -5.04437520e+01 -1.81400740e+02 | -6.32647596e+01 -5.04437520e+01 -1.81400740e+02 2 -1.68046827e+01 -1.19250057e+02 -4.75847584e+01 | -1.68046827e+01 -1.19250057e+02 -4.75847584e+01 3 -8.46100934e+01 -2.28851352e+01 -6.04981345e+01 | -8.46100934e+01 -2.28851352e+01 -6.04981345e+01 4 1.15209750e+01 -6.62180262e+01 -5.48294497e+01 | 1.15209750e+01 -6.62180262e+01 -5.48294497e+01 5 2.73315468e+01 -2.49438417e+01 -8.96689450e+01 | 2.73315468e+01 -2.49438417e+01 -8.96689450e+01 6 4.76635336e+01 -1.59164654e+02 -3.79260839e+01 | 4.76635336e+01 -1.59164654e+02 -3.79260839e+01 7 4.98910876e+01 -4.22350265e+01 -8.27767067e+01 | 4.98910876e+01 -4.22350265e+01 -8.27767067e+01 8 -2.56696670e+01 2.42679973e+01 -9.51591781e+01 | -2.56696670e+01 2.42679973e+01 -9.51591781e+01 9 1.32637228e+01 7.35590895e+01 -6.32570678e+01 | 1.32637228e+01 7.35590895e+01 -6.32570678e+01 10 -4.98449859e+01 7.49431317e+01 -6.32715983e+01 | -4.98449859e+01 7.49431317e+01 -6.32715983e+01 11 -1.72958256e+01 6.32855291e+01 8.92398452e-01 | -1.72958256e+01 6.32855291e+01 8.92398452e-01 12 3.10742768e+01 5.31819704e+01 -1.45408403e+02 | 3.10742768e+01 5.31819704e+01 -1.45408403e+02 13 3.56846059e+00 3.63829184e+01 -3.45505095e+01 | 3.56846059e+00 3.63829184e+01 -3.45505095e+01 14 7.03396972e+01 8.39155648e+01 -3.76179679e+01 | 7.03396972e+01 8.39155648e+01 -3.76179679e+01 15 2.89034478e+01 8.00806312e+01 -2.36336898e+00 | 2.89034478e+01 8.00806312e+01 -2.36336898e+00 16 -3.88608075e+01 -1.36454842e+02 -2.02163469e+01 | -3.88608075e+01 -1.36454842e+02 -2.02163469e+01 17 -6.50609397e+01 -5.70744641e+01 5.44144712e+01 | -6.50609397e+01 -5.70744641e+01 5.44144712e+01 18 4.18413897e+01 -1.22587565e+02 1.38537835e+02 | 4.18413897e+01 -1.22587565e+02 1.38537835e+02 19 -7.17952938e+01 1.25404604e+01 1.12834377e+02 | -7.17952938e+01 1.25404604e+01 1.12834377e+02 20 -3.25646671e+01 -1.77614753e+02 3.91242584e+00 | -3.25646671e+01 -1.77614753e+02 3.91242584e+00 21 6.99627269e+01 3.56327475e+01 1.28494093e+01 | 6.99627269e+01 3.56327475e+01 1.28494093e+01 22 5.04838878e+01 -1.09051929e+02 1.61424212e+02 | 5.04838878e+01 -1.09051929e+02 1.61424212e+02 23 4.07630100e+01 -3.24343458e+01 1.36729212e+02 | 4.07630100e+01 -3.24343458e+01 1.36729212e+02 24 -3.00350687e+01 8.54179150e+01 3.95415614e+01 | -3.00350687e+01 8.54179150e+01 3.95415614e+01 25 -2.79550225e+01 1.36378787e+02 2.08005295e+01 | -2.79550225e+01 1.36378787e+02 2.08005295e+01 26 -5.78031697e+01 7.79481752e+01 1.36326534e+02 | -5.78031697e+01 7.79481752e+01 1.36326534e+02 27 -2.04013300e+01 5.13374955e+01 3.57258843e+01 | -2.04013300e+01 5.13374955e+01 3.57258843e+01 28 6.31871243e+01 1.01774915e+02 4.61996643e+01 | 6.31871243e+01 1.01774915e+02 4.61996643e+01 29 1.16742215e+01 8.18859708e+01 4.76092981e+00 | 1.16742215e+01 8.18859708e+01 4.76092981e+00 30 2.13490524e+01 2.48643362e+01 9.57495264e+01 | 2.13490524e+01 2.48643362e+01 9.57495264e+01 31 2.77170948e+01 6.09356848e+01 5.68576454e+01 | 2.77170948e+01 6.09356848e+01 5.68576454e+01 32 -8.56894245e+00 -3.79749268e+01 -4.10273557e+01 | -8.56894245e+00 -3.79749268e+01 -4.10273557e+01 33 -6.32647596e+01 -5.04437520e+01 -1.81400740e+02 | -6.32647596e+01 -5.04437520e+01 -1.81400740e+02 34 -1.68046827e+01 -1.19250057e+02 -4.75847584e+01 | -1.68046827e+01 -1.19250057e+02 -4.75847584e+01 35 -8.46100934e+01 -2.28851352e+01 -6.04981345e+01 | -8.46100934e+01 -2.28851352e+01 -6.04981345e+01 36 1.15209750e+01 -6.62180262e+01 -5.48294497e+01 | 1.15209750e+01 -6.62180262e+01 -5.48294497e+01 37 2.73315468e+01 -2.49438417e+01 -8.96689450e+01 | 2.73315468e+01 -2.49438417e+01 -8.96689450e+01 38 4.76635336e+01 -1.59164654e+02 -3.79260839e+01 | 4.76635336e+01 -1.59164654e+02 -3.79260839e+01 39 4.98910876e+01 -4.22350265e+01 -8.27767067e+01 | 4.98910876e+01 -4.22350265e+01 -8.27767067e+01 40 -2.56696670e+01 2.42679973e+01 -9.51591781e+01 | -2.56696670e+01 2.42679973e+01 -9.51591781e+01 41 1.32637228e+01 7.35590895e+01 -6.32570678e+01 | 1.32637228e+01 7.35590895e+01 -6.32570678e+01 42 -4.98449859e+01 7.49431317e+01 -6.32715983e+01 | -4.98449859e+01 7.49431317e+01 -6.32715983e+01 43 -1.72958256e+01 6.32855291e+01 8.92398452e-01 | -1.72958256e+01 6.32855291e+01 8.92398452e-01 44 3.10742768e+01 5.31819704e+01 -1.45408403e+02 | 3.10742768e+01 5.31819704e+01 -1.45408403e+02 45 3.56846059e+00 3.63829184e+01 -3.45505095e+01 | 3.56846059e+00 3.63829184e+01 -3.45505095e+01 46 7.03396972e+01 8.39155648e+01 -3.76179679e+01 | 7.03396972e+01 8.39155648e+01 -3.76179679e+01 47 2.89034478e+01 8.00806312e+01 -2.36336898e+00 | 2.89034478e+01 8.00806312e+01 -2.36336898e+00 48 -3.88608075e+01 -1.36454842e+02 -2.02163469e+01 | -3.88608075e+01 -1.36454842e+02 -2.02163469e+01 49 -6.50609397e+01 -5.70744641e+01 5.44144712e+01 | -6.50609397e+01 -5.70744641e+01 5.44144712e+01 50 4.18413897e+01 -1.22587565e+02 1.38537835e+02 | 4.18413897e+01 -1.22587565e+02 1.38537835e+02 51 -7.17952938e+01 1.25404604e+01 1.12834377e+02 | -7.17952938e+01 1.25404604e+01 1.12834377e+02 52 -3.25646671e+01 -1.77614753e+02 3.91242584e+00 | -3.25646671e+01 -1.77614753e+02 3.91242584e+00 53 6.99627269e+01 3.56327475e+01 1.28494093e+01 | 6.99627269e+01 3.56327475e+01 1.28494093e+01 54 5.04838878e+01 -1.09051929e+02 1.61424212e+02 | 5.04838878e+01 -1.09051929e+02 1.61424212e+02 55 4.07630100e+01 -3.24343458e+01 1.36729212e+02 | 4.07630100e+01 -3.24343458e+01 1.36729212e+02 56 -3.00350687e+01 8.54179150e+01 3.95415614e+01 | -3.00350687e+01 8.54179150e+01 3.95415614e+01 57 -2.79550225e+01 1.36378787e+02 2.08005295e+01 | -2.79550225e+01 1.36378787e+02 2.08005295e+01 58 -5.78031697e+01 7.79481752e+01 1.36326534e+02 | -5.78031697e+01 7.79481752e+01 1.36326534e+02 59 -2.04013300e+01 5.13374955e+01 3.57258843e+01 | -2.04013300e+01 5.13374955e+01 3.57258843e+01 60 6.31871243e+01 1.01774915e+02 4.61996643e+01 | 6.31871243e+01 1.01774915e+02 4.61996643e+01 61 1.16742215e+01 8.18859708e+01 4.76092981e+00 | 1.16742215e+01 8.18859708e+01 4.76092981e+00 62 2.13490524e+01 2.48643362e+01 9.57495264e+01 | 2.13490524e+01 2.48643362e+01 9.57495264e+01 63 2.77170948e+01 6.09356848e+01 5.68576454e+01 | 2.77170948e+01 6.09356848e+01 5.68576454e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = FTT (Configuration in file "config-CdHgSSeTeZn-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8251.266379834467 2^p V(r_1,...,r_N) = 8251.266379834507 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.01559470e+02 2.34257059e+01 -3.62660537e+01 | -1.01559470e+02 2.34257059e+01 -3.62660537e+01 1 -3.48703120e+01 -1.10251476e+00 -4.51701558e+01 | -3.48703120e+01 -1.10251476e+00 -4.51701558e+01 2 -2.83100273e+01 -2.05209276e+01 1.25181052e+01 | -2.83100273e+01 -2.05209276e+01 1.25181052e+01 3 -1.31862490e+02 3.02748528e+01 1.47152284e+01 | -1.31862490e+02 3.02748528e+01 1.47152284e+01 4 5.15016733e+01 -2.14679252e+00 -5.88860244e+01 | 5.15016733e+01 -2.14679252e+00 -5.88860244e+01 5 1.04108133e+02 -4.00882856e+01 -1.82349001e+01 | 1.04108133e+02 -4.00882856e+01 -1.82349001e+01 6 1.18010018e+02 -2.63966574e+00 -5.04340113e+01 | 1.18010018e+02 -2.63966574e+00 -5.04340113e+01 7 5.79668863e+01 -3.04567593e+01 -2.96670030e+01 | 5.79668863e+01 -3.04567593e+01 -2.96670030e+01 8 -1.48626197e+02 -1.48051631e+01 2.36757408e+01 | -1.48626197e+02 -1.48051631e+01 2.36757408e+01 9 1.17286949e+00 -1.51182734e+00 -1.74459048e+01 | 1.17286949e+00 -1.51182734e+00 -1.74459048e+01 10 -2.88432025e+01 4.51092329e+01 -1.26543205e+01 | -2.88432025e+01 4.51092329e+01 -1.26543205e+01 11 -1.49067604e+02 -2.91569510e+01 1.42368873e+01 | -1.49067604e+02 -2.91569510e+01 1.42368873e+01 12 3.48024081e+01 8.71752855e+00 3.61511531e+01 | 3.48024081e+01 8.71752855e+00 3.61511531e+01 13 8.37917313e+01 2.09774130e+01 -4.20806034e+01 | 8.37917313e+01 2.09774130e+01 -4.20806034e+01 14 1.24609299e+02 2.43238740e+01 2.17651027e+01 | 1.24609299e+02 2.43238740e+01 2.17651027e+01 15 3.82542334e+01 -5.43561056e+01 -2.38599730e+01 | 3.82542334e+01 -5.43561056e+01 -2.38599730e+01 16 -8.79267074e+01 8.00002192e+00 3.44836747e+01 | -8.79267074e+01 8.00002192e+00 3.44836747e+01 17 -2.17026532e+01 -2.50796893e+01 -3.97710702e+01 | -2.17026532e+01 -2.50796893e+01 -3.97710702e+01 18 -3.12236191e+01 2.74997054e+01 2.76135025e+01 | -3.12236191e+01 2.74997054e+01 2.76135025e+01 19 -1.21429849e+02 -5.08801513e+01 5.25091460e+01 | -1.21429849e+02 -5.08801513e+01 5.25091460e+01 20 3.12093834e+01 7.90367204e+00 7.12348562e+01 | 3.12093834e+01 7.90367204e+00 7.12348562e+01 21 8.89419719e+01 3.62904659e+01 -4.01405271e+00 | 8.89419719e+01 3.62904659e+01 -4.01405271e+00 22 7.71783639e+01 -3.27850841e+01 6.64346080e+01 | 7.71783639e+01 -3.27850841e+01 6.64346080e+01 23 3.13479094e+00 -7.42761236e+01 9.61820897e+01 | 3.13479094e+00 -7.42761236e+01 9.61820897e+01 24 -1.15013300e+02 -4.30890343e+00 -2.67718480e+01 | -1.15013300e+02 -4.30890343e+00 -2.67718480e+01 25 2.31010753e+01 3.89618637e+01 -6.09664679e+01 | 2.31010753e+01 3.89618637e+01 -6.09664679e+01 26 -3.43443795e+01 -3.09919919e+00 -4.21512901e+01 | -3.43443795e+01 -3.09919919e+00 -4.21512901e+01 27 -1.43858800e+02 2.34599392e+01 5.53198691e+01 | -1.43858800e+02 2.34599392e+01 5.53198691e+01 28 7.84416992e+01 8.53073440e+01 -1.02456024e+02 | 7.84416992e+01 8.53073440e+01 -1.02456024e+02 29 1.07440996e+02 -2.94724129e+01 4.43342885e+01 | 1.07440996e+02 -2.94724129e+01 4.43342885e+01 30 1.06472243e+02 1.60582968e+01 1.64851955e+01 | 1.06472243e+02 1.60582968e+01 1.64851955e+01 31 4.85008349e+01 2.03766403e+01 2.31702551e+01 | 4.85008349e+01 2.03766403e+01 2.31702551e+01 32 -1.01559470e+02 2.34257059e+01 -3.62660537e+01 | -1.01559470e+02 2.34257059e+01 -3.62660537e+01 33 -3.48703120e+01 -1.10251476e+00 -4.51701558e+01 | -3.48703120e+01 -1.10251476e+00 -4.51701558e+01 34 -2.83100273e+01 -2.05209276e+01 1.25181052e+01 | -2.83100273e+01 -2.05209276e+01 1.25181052e+01 35 -1.31862490e+02 3.02748528e+01 1.47152284e+01 | -1.31862490e+02 3.02748528e+01 1.47152284e+01 36 5.15016733e+01 -2.14679252e+00 -5.88860244e+01 | 5.15016733e+01 -2.14679252e+00 -5.88860244e+01 37 1.04108133e+02 -4.00882856e+01 -1.82349001e+01 | 1.04108133e+02 -4.00882856e+01 -1.82349001e+01 38 1.18010018e+02 -2.63966574e+00 -5.04340113e+01 | 1.18010018e+02 -2.63966574e+00 -5.04340113e+01 39 5.79668863e+01 -3.04567593e+01 -2.96670030e+01 | 5.79668863e+01 -3.04567593e+01 -2.96670030e+01 40 -1.48626197e+02 -1.48051631e+01 2.36757408e+01 | -1.48626197e+02 -1.48051631e+01 2.36757408e+01 41 1.17286949e+00 -1.51182734e+00 -1.74459048e+01 | 1.17286949e+00 -1.51182734e+00 -1.74459048e+01 42 -2.88432025e+01 4.51092329e+01 -1.26543205e+01 | -2.88432025e+01 4.51092329e+01 -1.26543205e+01 43 -1.49067604e+02 -2.91569510e+01 1.42368873e+01 | -1.49067604e+02 -2.91569510e+01 1.42368873e+01 44 3.48024081e+01 8.71752855e+00 3.61511531e+01 | 3.48024081e+01 8.71752855e+00 3.61511531e+01 45 8.37917313e+01 2.09774130e+01 -4.20806034e+01 | 8.37917313e+01 2.09774130e+01 -4.20806034e+01 46 1.24609299e+02 2.43238740e+01 2.17651027e+01 | 1.24609299e+02 2.43238740e+01 2.17651027e+01 47 3.82542334e+01 -5.43561056e+01 -2.38599730e+01 | 3.82542334e+01 -5.43561056e+01 -2.38599730e+01 48 -8.79267074e+01 8.00002192e+00 3.44836747e+01 | -8.79267074e+01 8.00002192e+00 3.44836747e+01 49 -2.17026532e+01 -2.50796893e+01 -3.97710702e+01 | -2.17026532e+01 -2.50796893e+01 -3.97710702e+01 50 -3.12236191e+01 2.74997054e+01 2.76135025e+01 | -3.12236191e+01 2.74997054e+01 2.76135025e+01 51 -1.21429849e+02 -5.08801513e+01 5.25091460e+01 | -1.21429849e+02 -5.08801513e+01 5.25091460e+01 52 3.12093834e+01 7.90367204e+00 7.12348562e+01 | 3.12093834e+01 7.90367204e+00 7.12348562e+01 53 8.89419719e+01 3.62904659e+01 -4.01405271e+00 | 8.89419719e+01 3.62904659e+01 -4.01405271e+00 54 7.71783639e+01 -3.27850841e+01 6.64346080e+01 | 7.71783639e+01 -3.27850841e+01 6.64346080e+01 55 3.13479094e+00 -7.42761236e+01 9.61820897e+01 | 3.13479094e+00 -7.42761236e+01 9.61820897e+01 56 -1.15013300e+02 -4.30890343e+00 -2.67718480e+01 | -1.15013300e+02 -4.30890343e+00 -2.67718480e+01 57 2.31010753e+01 3.89618637e+01 -6.09664679e+01 | 2.31010753e+01 3.89618637e+01 -6.09664679e+01 58 -3.43443795e+01 -3.09919919e+00 -4.21512901e+01 | -3.43443795e+01 -3.09919919e+00 -4.21512901e+01 59 -1.43858800e+02 2.34599392e+01 5.53198691e+01 | -1.43858800e+02 2.34599392e+01 5.53198691e+01 60 7.84416992e+01 8.53073440e+01 -1.02456024e+02 | 7.84416992e+01 8.53073440e+01 -1.02456024e+02 61 1.07440996e+02 -2.94724129e+01 4.43342885e+01 | 1.07440996e+02 -2.94724129e+01 4.43342885e+01 62 1.06472243e+02 1.60582968e+01 1.64851955e+01 | 1.06472243e+02 1.60582968e+01 1.64851955e+01 63 4.85008349e+01 2.03766403e+01 2.31702551e+01 | 4.85008349e+01 2.03766403e+01 2.31702551e+01 64 -1.01559470e+02 2.34257059e+01 -3.62660537e+01 | -1.01559470e+02 2.34257059e+01 -3.62660537e+01 65 -3.48703120e+01 -1.10251476e+00 -4.51701558e+01 | -3.48703120e+01 -1.10251476e+00 -4.51701558e+01 66 -2.83100273e+01 -2.05209276e+01 1.25181052e+01 | -2.83100273e+01 -2.05209276e+01 1.25181052e+01 67 -1.31862490e+02 3.02748528e+01 1.47152284e+01 | -1.31862490e+02 3.02748528e+01 1.47152284e+01 68 5.15016733e+01 -2.14679252e+00 -5.88860244e+01 | 5.15016733e+01 -2.14679252e+00 -5.88860244e+01 69 1.04108133e+02 -4.00882856e+01 -1.82349001e+01 | 1.04108133e+02 -4.00882856e+01 -1.82349001e+01 70 1.18010018e+02 -2.63966574e+00 -5.04340113e+01 | 1.18010018e+02 -2.63966574e+00 -5.04340113e+01 71 5.79668863e+01 -3.04567593e+01 -2.96670030e+01 | 5.79668863e+01 -3.04567593e+01 -2.96670030e+01 72 -1.48626197e+02 -1.48051631e+01 2.36757408e+01 | -1.48626197e+02 -1.48051631e+01 2.36757408e+01 73 1.17286949e+00 -1.51182734e+00 -1.74459048e+01 | 1.17286949e+00 -1.51182734e+00 -1.74459048e+01 74 -2.88432025e+01 4.51092329e+01 -1.26543205e+01 | -2.88432025e+01 4.51092329e+01 -1.26543205e+01 75 -1.49067604e+02 -2.91569510e+01 1.42368873e+01 | -1.49067604e+02 -2.91569510e+01 1.42368873e+01 76 3.48024081e+01 8.71752855e+00 3.61511531e+01 | 3.48024081e+01 8.71752855e+00 3.61511531e+01 77 8.37917313e+01 2.09774130e+01 -4.20806034e+01 | 8.37917313e+01 2.09774130e+01 -4.20806034e+01 78 1.24609299e+02 2.43238740e+01 2.17651027e+01 | 1.24609299e+02 2.43238740e+01 2.17651027e+01 79 3.82542334e+01 -5.43561056e+01 -2.38599730e+01 | 3.82542334e+01 -5.43561056e+01 -2.38599730e+01 80 -8.79267074e+01 8.00002192e+00 3.44836747e+01 | -8.79267074e+01 8.00002192e+00 3.44836747e+01 81 -2.17026532e+01 -2.50796893e+01 -3.97710702e+01 | -2.17026532e+01 -2.50796893e+01 -3.97710702e+01 82 -3.12236191e+01 2.74997054e+01 2.76135025e+01 | -3.12236191e+01 2.74997054e+01 2.76135025e+01 83 -1.21429849e+02 -5.08801513e+01 5.25091460e+01 | -1.21429849e+02 -5.08801513e+01 5.25091460e+01 84 3.12093834e+01 7.90367204e+00 7.12348562e+01 | 3.12093834e+01 7.90367204e+00 7.12348562e+01 85 8.89419719e+01 3.62904659e+01 -4.01405271e+00 | 8.89419719e+01 3.62904659e+01 -4.01405271e+00 86 7.71783639e+01 -3.27850841e+01 6.64346080e+01 | 7.71783639e+01 -3.27850841e+01 6.64346080e+01 87 3.13479094e+00 -7.42761236e+01 9.61820897e+01 | 3.13479094e+00 -7.42761236e+01 9.61820897e+01 88 -1.15013300e+02 -4.30890343e+00 -2.67718480e+01 | -1.15013300e+02 -4.30890343e+00 -2.67718480e+01 89 2.31010753e+01 3.89618637e+01 -6.09664679e+01 | 2.31010753e+01 3.89618637e+01 -6.09664679e+01 90 -3.43443795e+01 -3.09919919e+00 -4.21512901e+01 | -3.43443795e+01 -3.09919919e+00 -4.21512901e+01 91 -1.43858800e+02 2.34599392e+01 5.53198691e+01 | -1.43858800e+02 2.34599392e+01 5.53198691e+01 92 7.84416992e+01 8.53073440e+01 -1.02456024e+02 | 7.84416992e+01 8.53073440e+01 -1.02456024e+02 93 1.07440996e+02 -2.94724129e+01 4.43342885e+01 | 1.07440996e+02 -2.94724129e+01 4.43342885e+01 94 1.06472243e+02 1.60582968e+01 1.64851955e+01 | 1.06472243e+02 1.60582968e+01 1.64851955e+01 95 4.85008349e+01 2.03766403e+01 2.31702551e+01 | 4.85008349e+01 2.03766403e+01 2.31702551e+01 96 -1.01559470e+02 2.34257059e+01 -3.62660537e+01 | -1.01559470e+02 2.34257059e+01 -3.62660537e+01 97 -3.48703120e+01 -1.10251476e+00 -4.51701558e+01 | -3.48703120e+01 -1.10251476e+00 -4.51701558e+01 98 -2.83100273e+01 -2.05209276e+01 1.25181052e+01 | -2.83100273e+01 -2.05209276e+01 1.25181052e+01 99 -1.31862490e+02 3.02748528e+01 1.47152284e+01 | -1.31862490e+02 3.02748528e+01 1.47152284e+01 100 5.15016733e+01 -2.14679252e+00 -5.88860244e+01 | 5.15016733e+01 -2.14679252e+00 -5.88860244e+01 101 1.04108133e+02 -4.00882856e+01 -1.82349001e+01 | 1.04108133e+02 -4.00882856e+01 -1.82349001e+01 102 1.18010018e+02 -2.63966574e+00 -5.04340113e+01 | 1.18010018e+02 -2.63966574e+00 -5.04340113e+01 103 5.79668863e+01 -3.04567593e+01 -2.96670030e+01 | 5.79668863e+01 -3.04567593e+01 -2.96670030e+01 104 -1.48626197e+02 -1.48051631e+01 2.36757408e+01 | -1.48626197e+02 -1.48051631e+01 2.36757408e+01 105 1.17286949e+00 -1.51182734e+00 -1.74459048e+01 | 1.17286949e+00 -1.51182734e+00 -1.74459048e+01 106 -2.88432025e+01 4.51092329e+01 -1.26543205e+01 | -2.88432025e+01 4.51092329e+01 -1.26543205e+01 107 -1.49067604e+02 -2.91569510e+01 1.42368873e+01 | -1.49067604e+02 -2.91569510e+01 1.42368873e+01 108 3.48024081e+01 8.71752855e+00 3.61511531e+01 | 3.48024081e+01 8.71752855e+00 3.61511531e+01 109 8.37917313e+01 2.09774130e+01 -4.20806034e+01 | 8.37917313e+01 2.09774130e+01 -4.20806034e+01 110 1.24609299e+02 2.43238740e+01 2.17651027e+01 | 1.24609299e+02 2.43238740e+01 2.17651027e+01 111 3.82542334e+01 -5.43561056e+01 -2.38599730e+01 | 3.82542334e+01 -5.43561056e+01 -2.38599730e+01 112 -8.79267074e+01 8.00002192e+00 3.44836747e+01 | -8.79267074e+01 8.00002192e+00 3.44836747e+01 113 -2.17026532e+01 -2.50796893e+01 -3.97710702e+01 | -2.17026532e+01 -2.50796893e+01 -3.97710702e+01 114 -3.12236191e+01 2.74997054e+01 2.76135025e+01 | -3.12236191e+01 2.74997054e+01 2.76135025e+01 115 -1.21429849e+02 -5.08801513e+01 5.25091460e+01 | -1.21429849e+02 -5.08801513e+01 5.25091460e+01 116 3.12093834e+01 7.90367204e+00 7.12348562e+01 | 3.12093834e+01 7.90367204e+00 7.12348562e+01 117 8.89419719e+01 3.62904659e+01 -4.01405271e+00 | 8.89419719e+01 3.62904659e+01 -4.01405271e+00 118 7.71783639e+01 -3.27850841e+01 6.64346080e+01 | 7.71783639e+01 -3.27850841e+01 6.64346080e+01 119 3.13479094e+00 -7.42761236e+01 9.61820897e+01 | 3.13479094e+00 -7.42761236e+01 9.61820897e+01 120 -1.15013300e+02 -4.30890343e+00 -2.67718480e+01 | -1.15013300e+02 -4.30890343e+00 -2.67718480e+01 121 2.31010753e+01 3.89618637e+01 -6.09664679e+01 | 2.31010753e+01 3.89618637e+01 -6.09664679e+01 122 -3.43443795e+01 -3.09919919e+00 -4.21512901e+01 | -3.43443795e+01 -3.09919919e+00 -4.21512901e+01 123 -1.43858800e+02 2.34599392e+01 5.53198691e+01 | -1.43858800e+02 2.34599392e+01 5.53198691e+01 124 7.84416992e+01 8.53073440e+01 -1.02456024e+02 | 7.84416992e+01 8.53073440e+01 -1.02456024e+02 125 1.07440996e+02 -2.94724129e+01 4.43342885e+01 | 1.07440996e+02 -2.94724129e+01 4.43342885e+01 126 1.06472243e+02 1.60582968e+01 1.64851955e+01 | 1.06472243e+02 1.60582968e+01 1.64851955e+01 127 4.85008349e+01 2.03766403e+01 2.31702551e+01 | 4.85008349e+01 2.03766403e+01 2.31702551e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = FTF (Configuration in file "config-CdHgSSeTeZn-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3269.0609180621345 2^p V(r_1,...,r_N) = 3269.0609180621254 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.30302050e+01 2.16400576e+00 -9.21896367e+01 | -8.30302050e+01 2.16400576e+00 -9.21896367e+01 1 -1.50410319e+00 -6.48036991e+00 -1.13732308e+02 | -1.50410319e+00 -6.48036991e+00 -1.13732308e+02 2 -5.65892142e+01 -2.48308363e+01 -1.47997910e+01 | -5.65892142e+01 -2.48308363e+01 -1.47997910e+01 3 -1.28221507e+02 -2.01866358e+01 -1.95799011e+01 | -1.28221507e+02 -2.01866358e+01 -1.95799011e+01 4 5.21463896e+01 3.30539446e+01 -1.17429367e+02 | 5.21463896e+01 3.30539446e+01 -1.17429367e+02 5 4.31988492e+01 1.34037125e+00 -5.26676649e+01 | 4.31988492e+01 1.34037125e+00 -5.26676649e+01 6 1.03596949e+02 -1.90458522e+01 -3.13030180e+01 | 1.03596949e+02 -1.90458522e+01 -3.13030180e+01 7 6.57224066e+01 3.14395381e+01 -3.57590189e+01 | 6.57224066e+01 3.14395381e+01 -3.57590189e+01 8 -1.32155850e+02 -7.53383141e+01 -1.38644842e+02 | -1.32155850e+02 -7.53383141e+01 -1.38644842e+02 9 6.68988500e+01 6.42444667e+01 -1.80622563e+02 | 6.68988500e+01 6.42444667e+01 -1.80622563e+02 10 -3.39913593e+01 -5.55052553e+01 -4.02773627e+01 | -3.39913593e+01 -5.55052553e+01 -4.02773627e+01 11 -1.98480478e+02 4.16877882e+01 2.48604945e+01 | -1.98480478e+02 4.16877882e+01 2.48604945e+01 12 3.31726792e+01 -1.73028424e+01 -8.14324544e+01 | 3.31726792e+01 -1.73028424e+01 -8.14324544e+01 13 6.12341819e+01 1.57254801e+01 -5.90644822e+01 | 6.12341819e+01 1.57254801e+01 -5.90644822e+01 14 6.92023321e+01 -1.31184282e+01 3.31929073e+01 | 6.92023321e+01 -1.31184282e+01 3.31929073e+01 15 8.11150294e+01 -1.87951439e+01 -1.78673499e+01 | 8.11150294e+01 -1.87951439e+01 -1.78673499e+01 16 -9.88927091e+01 2.32441921e+01 5.09251936e+01 | -9.88927091e+01 2.32441921e+01 5.09251936e+01 17 -2.99475315e+01 -2.26333438e+01 6.13653903e+01 | -2.99475315e+01 -2.26333438e+01 6.13653903e+01 18 -4.69148244e+01 -1.76987707e+00 8.54197364e+01 | -4.69148244e+01 -1.76987707e+00 8.54197364e+01 19 -1.15343310e+02 -5.76585972e+01 3.57286846e+01 | -1.15343310e+02 -5.76585972e+01 3.57286846e+01 20 6.70005127e+01 -1.22736811e+01 4.68168450e+01 | 6.70005127e+01 -1.22736811e+01 4.68168450e+01 21 1.01238023e+02 2.07004879e+01 5.32758590e+00 | 1.01238023e+02 2.07004879e+01 5.32758590e+00 22 6.71424809e+01 -3.23683156e+01 6.91548395e+01 | 6.71424809e+01 -3.23683156e+01 6.91548395e+01 23 7.52140225e+01 -3.60408268e+01 1.35166901e+02 | 7.52140225e+01 -3.60408268e+01 1.35166901e+02 24 -1.11593278e+02 -2.46830211e+00 2.13004604e+01 | -1.11593278e+02 -2.46830211e+00 2.13004604e+01 25 -2.77031374e+01 3.82764966e+01 3.61855972e+01 | -2.77031374e+01 3.82764966e+01 3.61855972e+01 26 -2.32613706e+01 3.06288086e+01 1.43325469e+02 | -2.32613706e+01 3.06288086e+01 1.43325469e+02 27 -5.73981601e+01 3.03173079e+01 7.05499364e+01 | -5.73981601e+01 3.03173079e+01 7.05499364e+01 28 7.03211964e+01 5.27336285e+01 1.91863728e+00 | 7.03211964e+01 5.27336285e+01 1.91863728e+00 29 6.48501688e+01 -4.33093324e+00 7.20267834e+00 | 6.48501688e+01 -4.33093324e+00 7.20267834e+00 30 5.16273693e+01 1.46072668e+01 3.76363126e+01 | 5.16273693e+01 1.46072668e+01 3.76363126e+01 31 7.13455978e+01 1.99837718e+01 1.29292091e+02 | 7.13455978e+01 1.99837718e+01 1.29292091e+02 32 -8.30302050e+01 2.16400576e+00 -9.21896367e+01 | -8.30302050e+01 2.16400576e+00 -9.21896367e+01 33 -1.50410319e+00 -6.48036991e+00 -1.13732308e+02 | -1.50410319e+00 -6.48036991e+00 -1.13732308e+02 34 -5.65892142e+01 -2.48308363e+01 -1.47997910e+01 | -5.65892142e+01 -2.48308363e+01 -1.47997910e+01 35 -1.28221507e+02 -2.01866358e+01 -1.95799011e+01 | -1.28221507e+02 -2.01866358e+01 -1.95799011e+01 36 5.21463896e+01 3.30539446e+01 -1.17429367e+02 | 5.21463896e+01 3.30539446e+01 -1.17429367e+02 37 4.31988492e+01 1.34037125e+00 -5.26676649e+01 | 4.31988492e+01 1.34037125e+00 -5.26676649e+01 38 1.03596949e+02 -1.90458522e+01 -3.13030180e+01 | 1.03596949e+02 -1.90458522e+01 -3.13030180e+01 39 6.57224066e+01 3.14395381e+01 -3.57590189e+01 | 6.57224066e+01 3.14395381e+01 -3.57590189e+01 40 -1.32155850e+02 -7.53383141e+01 -1.38644842e+02 | -1.32155850e+02 -7.53383141e+01 -1.38644842e+02 41 6.68988500e+01 6.42444667e+01 -1.80622563e+02 | 6.68988500e+01 6.42444667e+01 -1.80622563e+02 42 -3.39913593e+01 -5.55052553e+01 -4.02773627e+01 | -3.39913593e+01 -5.55052553e+01 -4.02773627e+01 43 -1.98480478e+02 4.16877882e+01 2.48604945e+01 | -1.98480478e+02 4.16877882e+01 2.48604945e+01 44 3.31726792e+01 -1.73028424e+01 -8.14324544e+01 | 3.31726792e+01 -1.73028424e+01 -8.14324544e+01 45 6.12341819e+01 1.57254801e+01 -5.90644822e+01 | 6.12341819e+01 1.57254801e+01 -5.90644822e+01 46 6.92023321e+01 -1.31184282e+01 3.31929073e+01 | 6.92023321e+01 -1.31184282e+01 3.31929073e+01 47 8.11150294e+01 -1.87951439e+01 -1.78673499e+01 | 8.11150294e+01 -1.87951439e+01 -1.78673499e+01 48 -9.88927091e+01 2.32441921e+01 5.09251936e+01 | -9.88927091e+01 2.32441921e+01 5.09251936e+01 49 -2.99475315e+01 -2.26333438e+01 6.13653903e+01 | -2.99475315e+01 -2.26333438e+01 6.13653903e+01 50 -4.69148244e+01 -1.76987707e+00 8.54197364e+01 | -4.69148244e+01 -1.76987707e+00 8.54197364e+01 51 -1.15343310e+02 -5.76585972e+01 3.57286846e+01 | -1.15343310e+02 -5.76585972e+01 3.57286846e+01 52 6.70005127e+01 -1.22736811e+01 4.68168450e+01 | 6.70005127e+01 -1.22736811e+01 4.68168450e+01 53 1.01238023e+02 2.07004879e+01 5.32758590e+00 | 1.01238023e+02 2.07004879e+01 5.32758590e+00 54 6.71424809e+01 -3.23683156e+01 6.91548395e+01 | 6.71424809e+01 -3.23683156e+01 6.91548395e+01 55 7.52140225e+01 -3.60408268e+01 1.35166901e+02 | 7.52140225e+01 -3.60408268e+01 1.35166901e+02 56 -1.11593278e+02 -2.46830211e+00 2.13004604e+01 | -1.11593278e+02 -2.46830211e+00 2.13004604e+01 57 -2.77031374e+01 3.82764966e+01 3.61855972e+01 | -2.77031374e+01 3.82764966e+01 3.61855972e+01 58 -2.32613706e+01 3.06288086e+01 1.43325469e+02 | -2.32613706e+01 3.06288086e+01 1.43325469e+02 59 -5.73981601e+01 3.03173079e+01 7.05499364e+01 | -5.73981601e+01 3.03173079e+01 7.05499364e+01 60 7.03211964e+01 5.27336285e+01 1.91863728e+00 | 7.03211964e+01 5.27336285e+01 1.91863728e+00 61 6.48501688e+01 -4.33093324e+00 7.20267834e+00 | 6.48501688e+01 -4.33093324e+00 7.20267834e+00 62 5.16273693e+01 1.46072668e+01 3.76363126e+01 | 5.16273693e+01 1.46072668e+01 3.76363126e+01 63 7.13455978e+01 1.99837718e+01 1.29292091e+02 | 7.13455978e+01 1.99837718e+01 1.29292091e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = FFT (Configuration in file "config-CdHgSSeTeZn-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2921.3175916012783 2^p V(r_1,...,r_N) = 2921.31759160127 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.90191515e+01 -4.61785221e+01 3.94328137e+01 | -8.90191515e+01 -4.61785221e+01 3.94328137e+01 1 -3.34368191e+01 -3.17428472e+01 -1.32834791e+01 | -3.34368191e+01 -3.17428472e+01 -1.32834791e+01 2 1.81742822e+01 -1.14029946e+02 -2.11290920e+01 | 1.81742822e+01 -1.14029946e+02 -2.11290920e+01 3 -1.02216568e+02 -2.46345963e+01 -3.02916060e+01 | -1.02216568e+02 -2.46345963e+01 -3.02916060e+01 4 -2.71343174e+01 -1.02713355e+02 -1.40639039e+01 | -2.71343174e+01 -1.02713355e+02 -1.40639039e+01 5 7.88621373e+01 4.11393146e+01 -2.48469973e+01 | 7.88621373e+01 4.11393146e+01 -2.48469973e+01 6 7.71059476e+01 -6.59878296e+01 1.39421620e+01 | 7.71059476e+01 -6.59878296e+01 1.39421620e+01 7 1.84505593e+01 -4.03691288e+01 -6.31322438e+00 | 1.84505593e+01 -4.03691288e+01 -6.31322438e+00 8 -9.98133101e+01 1.40143743e+01 -2.69477487e+01 | -9.98133101e+01 1.40143743e+01 -2.69477487e+01 9 -3.54252906e+01 1.25479429e+02 -2.68207577e+01 | -3.54252906e+01 1.25479429e+02 -2.68207577e+01 10 -3.86196640e+01 4.03812970e+01 -5.14896641e+01 | -3.86196640e+01 4.03812970e+01 -5.14896641e+01 11 -5.36438337e+01 5.25524207e+01 -9.20267224e+00 | -5.36438337e+01 5.25524207e+01 -9.20267224e+00 12 1.50407028e+01 2.56651496e+00 -3.17778825e+01 | 1.50407028e+01 2.56651496e+00 -3.17778825e+01 13 4.56687678e+01 4.81379495e+01 -2.26269174e+01 | 4.56687678e+01 4.81379495e+01 -2.26269174e+01 14 9.25689301e+01 7.61578309e+00 -1.57103290e+01 | 9.25689301e+01 7.61578309e+00 -1.57103290e+01 15 5.25621373e+01 1.00661261e+02 -2.50683852e+01 | 5.25621373e+01 1.00661261e+02 -2.50683852e+01 16 -5.81188607e+01 -7.68271178e+01 2.04221553e+01 | -5.81188607e+01 -7.68271178e+01 2.04221553e+01 17 5.85113914e+00 -7.54395918e+01 2.86516570e+01 | 5.85113914e+00 -7.54395918e+01 2.86516570e+01 18 5.89163894e+01 -6.59888726e+01 -4.79636065e+01 | 5.89163894e+01 -6.59888726e+01 -4.79636065e+01 19 -1.32313566e+02 -3.09484262e+01 4.84128108e+01 | -1.32313566e+02 -3.09484262e+01 4.84128108e+01 20 -1.63845720e+01 -9.78923715e+01 1.86148623e+01 | -1.63845720e+01 -9.78923715e+01 1.86148623e+01 21 1.20242995e+02 -8.22426108e+00 2.91684839e+01 | 1.20242995e+02 -8.22426108e+00 2.91684839e+01 22 4.33943529e+01 -5.10865551e+01 -1.18036095e+01 | 4.33943529e+01 -5.10865551e+01 -1.18036095e+01 23 2.32838019e+01 -2.87075089e+01 -2.00225209e+01 | 2.32838019e+01 -2.87075089e+01 -2.00225209e+01 24 -1.34764829e+02 4.22912586e+01 3.55340975e+01 | -1.34764829e+02 4.22912586e+01 3.55340975e+01 25 -3.40803865e+01 1.10480980e+02 9.75999690e+00 | -3.40803865e+01 1.10480980e+02 9.75999690e+00 26 -2.02461612e+01 1.57573353e+01 3.40103468e+01 | -2.02461612e+01 1.57573353e+01 3.40103468e+01 27 -7.71292691e+01 5.91918029e+01 3.11495158e+01 | -7.71292691e+01 5.91918029e+01 3.11495158e+01 28 8.44637528e+01 6.08585963e+00 4.14449678e+01 | 8.44637528e+01 6.08585963e+00 4.14449678e+01 29 9.69763704e+01 8.17965303e+01 2.40110949e+01 | 9.69763704e+01 8.17965303e+01 2.40110949e+01 30 8.03640024e+01 2.82296557e+01 1.12541339e+01 | 8.03640024e+01 2.82296557e+01 1.12541339e+01 31 4.04203315e+01 8.43891628e+01 1.35532977e+01 | 4.04203315e+01 8.43891628e+01 1.35532977e+01 32 -8.90191515e+01 -4.61785221e+01 3.94328137e+01 | -8.90191515e+01 -4.61785221e+01 3.94328137e+01 33 -3.34368191e+01 -3.17428472e+01 -1.32834791e+01 | -3.34368191e+01 -3.17428472e+01 -1.32834791e+01 34 1.81742822e+01 -1.14029946e+02 -2.11290920e+01 | 1.81742822e+01 -1.14029946e+02 -2.11290920e+01 35 -1.02216568e+02 -2.46345963e+01 -3.02916060e+01 | -1.02216568e+02 -2.46345963e+01 -3.02916060e+01 36 -2.71343174e+01 -1.02713355e+02 -1.40639039e+01 | -2.71343174e+01 -1.02713355e+02 -1.40639039e+01 37 7.88621373e+01 4.11393146e+01 -2.48469973e+01 | 7.88621373e+01 4.11393146e+01 -2.48469973e+01 38 7.71059476e+01 -6.59878296e+01 1.39421620e+01 | 7.71059476e+01 -6.59878296e+01 1.39421620e+01 39 1.84505593e+01 -4.03691288e+01 -6.31322438e+00 | 1.84505593e+01 -4.03691288e+01 -6.31322438e+00 40 -9.98133101e+01 1.40143743e+01 -2.69477487e+01 | -9.98133101e+01 1.40143743e+01 -2.69477487e+01 41 -3.54252906e+01 1.25479429e+02 -2.68207577e+01 | -3.54252906e+01 1.25479429e+02 -2.68207577e+01 42 -3.86196640e+01 4.03812970e+01 -5.14896641e+01 | -3.86196640e+01 4.03812970e+01 -5.14896641e+01 43 -5.36438337e+01 5.25524207e+01 -9.20267224e+00 | -5.36438337e+01 5.25524207e+01 -9.20267224e+00 44 1.50407028e+01 2.56651496e+00 -3.17778825e+01 | 1.50407028e+01 2.56651496e+00 -3.17778825e+01 45 4.56687678e+01 4.81379495e+01 -2.26269174e+01 | 4.56687678e+01 4.81379495e+01 -2.26269174e+01 46 9.25689301e+01 7.61578309e+00 -1.57103290e+01 | 9.25689301e+01 7.61578309e+00 -1.57103290e+01 47 5.25621373e+01 1.00661261e+02 -2.50683852e+01 | 5.25621373e+01 1.00661261e+02 -2.50683852e+01 48 -5.81188607e+01 -7.68271178e+01 2.04221553e+01 | -5.81188607e+01 -7.68271178e+01 2.04221553e+01 49 5.85113914e+00 -7.54395918e+01 2.86516570e+01 | 5.85113914e+00 -7.54395918e+01 2.86516570e+01 50 5.89163894e+01 -6.59888726e+01 -4.79636065e+01 | 5.89163894e+01 -6.59888726e+01 -4.79636065e+01 51 -1.32313566e+02 -3.09484262e+01 4.84128108e+01 | -1.32313566e+02 -3.09484262e+01 4.84128108e+01 52 -1.63845720e+01 -9.78923715e+01 1.86148623e+01 | -1.63845720e+01 -9.78923715e+01 1.86148623e+01 53 1.20242995e+02 -8.22426108e+00 2.91684839e+01 | 1.20242995e+02 -8.22426108e+00 2.91684839e+01 54 4.33943529e+01 -5.10865551e+01 -1.18036095e+01 | 4.33943529e+01 -5.10865551e+01 -1.18036095e+01 55 2.32838019e+01 -2.87075089e+01 -2.00225209e+01 | 2.32838019e+01 -2.87075089e+01 -2.00225209e+01 56 -1.34764829e+02 4.22912586e+01 3.55340975e+01 | -1.34764829e+02 4.22912586e+01 3.55340975e+01 57 -3.40803865e+01 1.10480980e+02 9.75999690e+00 | -3.40803865e+01 1.10480980e+02 9.75999690e+00 58 -2.02461612e+01 1.57573353e+01 3.40103468e+01 | -2.02461612e+01 1.57573353e+01 3.40103468e+01 59 -7.71292691e+01 5.91918029e+01 3.11495158e+01 | -7.71292691e+01 5.91918029e+01 3.11495158e+01 60 8.44637528e+01 6.08585963e+00 4.14449678e+01 | 8.44637528e+01 6.08585963e+00 4.14449678e+01 61 9.69763704e+01 8.17965303e+01 2.40110949e+01 | 9.69763704e+01 8.17965303e+01 2.40110949e+01 62 8.03640024e+01 2.82296557e+01 1.12541339e+01 | 8.03640024e+01 2.82296557e+01 1.12541339e+01 63 4.04203315e+01 8.43891628e+01 1.35532977e+01 | 4.04203315e+01 8.43891628e+01 1.35532977e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.